Summary

Full nameN6-threonylcarbamoyladenosine
IUPAC name2-amino-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamoyl]-3-hydroxybutanamide
Short namet6A
MODOMICS code62A
Synonyms
SCHEMBL453952

Nature of the modified residueNatural
RNAMods code6
Residue unique ID130
Found in RNAYes
Related nucleotides231
Enzymes Sua5 (Saccharomyces cerevisiae)
TsaD (Escherichia coli)
Found in phylogenyEubacteria, Eukaryota
Found naturally in RNA typestRNA

Chemical information

Sum formulaC15H21N7O7
Type of moietynucleoside
Degeneracynot applicable
SMILESCC(O)C(N)C(NC(Nc1ncnc2c1nc[n]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)=O)=O
logP-2.0418
TPSA217.97
Number of atoms29
Number of Hydrogen Bond Acceptors 1 (HBA1)13
Number of Hydrogen Bond Acceptors 2 (HBA2)14
Number of Hydrogen Bond Donors (HBD)7
PDB no exac match , link to the most similar ligand AET
HMDB (Human Metabolome Database) no exac match, link to the most similar ligand HMDB0041623
InChIInChI=1S/C15H21N7O7/c1-5(24)7(16)13(27)21-15(28)20-11-8-12(18-3-17-11)22(4-19-8)14-10(26)9(25)6(2-23)29-14/h3-7,9-10,14,23-26H,2,16H2,1H3,(H2,17,18,20,21,27,28)/t5?,6-,7?,9-,10-,14-/m1/s1
InChIKeyOPPXXSJNEJKHJA-GQFURFNTSA-N
Search the molecule in external databases ChEMBL  ChemAgora  ChEBI  PubChem Compound Database  Ligand Expo  ChemSpider  WIPO 
PubChem CID
PubChem SIDs

* Chemical properties calculated with Open Babel - O'Boyle et al. Open Babel: An open chemical toolbox. J Cheminform 3, 33 (2011) (link)


Download Structures

2D   .png .mol .mol2 .sdf .pdb .smi
3D   .mol .mol2 .sdf .pdb

Tautomers

Tautomers SMILES
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #0
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #1
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #2
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #3
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #4
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #5
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #6
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #7
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #8
CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #9
CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #10
CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #11
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #12
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #13
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #14
CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #15
CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #16
CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #17
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #18
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #19
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #20
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #21
C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #22
CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #23
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #24
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #25
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #26
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #27
CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #28
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #29
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #30
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #31
C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #32
CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #33
CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #34
CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #35
CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #36
CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #37
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #38
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #39
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #40
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #41
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #42
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #43
CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #44
CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #45
CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #46
CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #47
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #48
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #49
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #50
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #51
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #52
CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #53
CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #54
CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #55
CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #56
C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #57
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #58
CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #59
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #60
CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #61
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #62
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #63
C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #64
CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #65
CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #66
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #67
C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #68
CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #69
CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #70
CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #71
CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #72
CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #73
CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #74
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #75
C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #76
CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #77
CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #78
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #79
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #80
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #81
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #82
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #83
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #84
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #85
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #86
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #87
CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #88
CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #89
CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #90
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #91
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #92
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #93
CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #94
CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #95
CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #96
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #97
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #98
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #99
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #100
C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #101
CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #102
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #103
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #104
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #105
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #106
CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #107
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #108
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #109
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #110
C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #111
CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #112
CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #113
CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #114
CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #115
CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #116
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #117
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #118
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #119
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #120
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #121
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #122
CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #123
CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #124
CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #125
CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #126
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #127
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #128
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #129
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #130
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #131
CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #132
CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #133
CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #134
CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #135
C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #136
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #137
CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #138
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #139
CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #140
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #141
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #142
C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #143
CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #144
CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #145
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #146
C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #147
CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #148
CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #149
CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #150
CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #151
CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #152
CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #153
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #154
C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #155
CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #156
CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #157
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #158
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #159
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #160
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #161
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #162
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #163
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #164
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #165
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #166
CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #167
CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #168
CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #169
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #170
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #171
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #172
CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #173
CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #174
CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #175
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #176
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #177
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #178
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #179
C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #180
CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #181
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #182
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #183
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #184
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #185
CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #186
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #187
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #188
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #189
C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #190
CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #191
CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #192
CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #193
CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #194
CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #195
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #196
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #197
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #198
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #199
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #200
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #201
CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #202
CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #203
CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #204
CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #205
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #206
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #207
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #208
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #209
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #210
CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #211
CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #212
CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #213
CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #214
C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #215
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #216
CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #217
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #218
CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #219
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #220
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #221
C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #222
CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #223
CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #224
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #225
C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #226
CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #227
CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #228
CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #229
CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #230
CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #231
CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #232
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #233
C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #234
CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #235
CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #236
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #237
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #238
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #239
CC(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #240
CC(=O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #241
CC(O)C(=N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #242
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #243
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #244
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #245
CC(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #246
CC(=O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #247
CC(O)C(=N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #248
C=C(O)C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #249
CC(O)=C(N)C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #250
CC(O)C(N)=C(NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #251
CC(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)=O tautomer #252
CC(=O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #253
CC(O)C(=N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #254
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #255
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #256
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #257
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #258
C=C(O)C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #259
CC(O)=C(N)C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #260
CC(=O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #261
CC(O)C(=N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #262
CC(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #263
CC(O)C(N)C(=NC(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #264
CC(O)C(N)=C(NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #265
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #266
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #267
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #268
C=C(O)C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #269
CC(O)=C(N)C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #270
CC(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)=O tautomer #271
CC(=O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #272
CC(O)C(=N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #273
CC(O)C(N)=C(NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #274
CC(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #275
CC(=O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #276
CC(O)C(=N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #277
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #278
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #279
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #280
CC(=O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #281
CC(O)C(=N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #282
CC(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #283
CC(O)C(N)C(=NC(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #284
C=C(O)C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #285
CC(O)C(N)=C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #286
CC(O)=C(N)C(N=C(Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #287
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #288
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #289
CC(=O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #290
CC(O)C(=N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #291
CC(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)=O tautomer #292
CC(O)C(N)C(=NC(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)=O)O tautomer #293
C=C(O)C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #294
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #295
CC(O)=C(N)C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #296
C=C(O)C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #297
CC(O)C(N)=C(NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #298
CC(O)=C(N)C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #299
CC(O)C(N)=C(NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #300
C=C(O)C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #301
CC(O)C(N)=C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #302
CC(O)=C(N)C(N=C(N=c1nc[nH]c2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #303
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #304
C=C(O)C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #305
CC(O)C(N)=C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #306
CC(O)=C(N)C(N=C(N=c1[nH]cnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #307
CC(=O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #308
CC(O)C(=N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #309
CC(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)=O tautomer #310
CC(O)C(N)C(=NC(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)=O)O tautomer #311
CC(O)C(N)C(=NC(=Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O)O)O tautomer #312
C=C(O)C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #313
CC(O)C(N)=C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #314
CC(O)=C(N)C(N=C(N=C1N=CN=C2C1N=CN2C3OC(CO)C(O)C3O)O)O tautomer #315

Tautomer image Show Image

Predicted CYP Metabolic Sites

CYP3A4 CYP2D6 CYP2C9
t6A t6A t6A

* CYP Metabolic sites predicted with SMARTCyp. SMARTCyp is a method for prediction of which sites in a molecule that are most liable to metabolism by Cytochrome P450. It has been shown to be applicable to metabolism by the isoforms 1A2, 2A6, 2B6, 2C8, 2C19, 2E1, and 3A4 (CYP3A4), and specific models for the isoform 2C9 (CYP2C9) and isoform 2D6 (CYP2D6). CYP3A4, CYP2D6, and CYP2C9 are the three of the most important enzymes in drug metabolism since they are involved in the metabolism of more than half of the drugs used today. The three top-ranked atoms are highlighted. See: SmartCYP and SmartCYP - background; Patrik Rydberg, David E. Gloriam, Lars Olsen, The SMARTCyp cytochrome P450 metabolism prediction server, Bioinformatics, Volume 26, Issue 23, 1 December 2010, Pages 2988–2989 (link)


LC-MS Information

Monoisotopic mass412.1343
Average mass411.37
[M+H]+413.1421
Product ions281
Normalized LC elution time *1,62 (Kellner 2014)
LC elution order/characteristicsbetween A and m6A (Kellner 2014)

* normalized to guanosine (G), measured with a RP C-18 column with acetonitrile/ammonium acetate as mobile phase.


LC-MS Publications

Title Authors Journal Details PubMed Id DOI
Profiling of RNA modifications by multiplexed stable isotope labelling. Kellner S, Neumann J, Rosenkranz D, Lebedeva S, Ketting RF, Zischler H, Schneider D, Helm M. Chem Commun (Camb). [details] 24567952 -
Quantitative analysis of ribonucleoside modifications in tRNA by HPLC-coupled mass spectrometry. Su D, Chan CT, Gu C, Lim KS, Chionh YH, McBee ME, Russell BS, Babu IR, Begley TJ, Dedon PC... Nat Protoc [details] 24625781 -

Chemical groups contained

TypeSubtype
aminoacyl groupthreonyl
othercarbamoyl

Reactions producing N6-threonylcarbamoyladenosine

Name
A:t6A
ct6A:t6A

Reactions starting from N6-threonylcarbamoyladenosine

Name
t6A:m6t6A
t6A:ms2t6A
t6A:ct6A

Last modification of this entry: Sept. 29, 2021


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