Summary

Full name2-methylthio cyclic N6-threonylcarbamoyladenosine-5'-monophosphate
Short namepms2ct6A
MODOMICS code2164551A
Nature of the modified residueNatural
Residue unique ID374
Related nucleosides180
RCSB ligands

Chemical information

Sum formulaC17H20N5O10PS
Type of moietynucleotide
SMILESCSc1nc(C2C(=O)N[C@@H]([C@@H](C)O)C2=O)c2nc[n]([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1
logP-0.9862
TPSA267.22
Number of atoms34
Number of Hydrogen Bond Acceptors 1 (HBA1)13
Number of Hydrogen Bond Acceptors 2 (HBA2)16
Number of Hydrogen Bond Donors (HBD)4
InChIInChI=1S/C17H22N5O10PS/c1-5(23)8-12(25)7(15(27)19-8)9-10-14(21-17(20-9)34-2)22(4-18-10)16-13(26)11(24)6(32-16)3-31-33(28,29)30/h4-8,11,13,16,23-24,26H,3H2,1-2H3,(H,19,27)(H2,28,29,30)/p-2/t5-,6-,7?,8+,11-,13-,16-/m1/s1
InChIKeyLBJXCOJHSQYHRF-WVBGSMQSSA-L
Search the molecule in external databases ChEMBL  ChemAgora  ChEBI  PubChem Compound Database  Ligand Expo  ChemSpider  WIPO 

* 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
CSc1nc(C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #0
CSc1nc(C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #1
CSc1nc(C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #2
CSc1nc(C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #3
CSc1nc(C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #4
CSc1nc(C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #5
CSc1nc(C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #6
CSc1nc(C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #7
CSc1nc(C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #8
CSc1nc(C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #9
CSc1nc(C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #10
CSc1nc(C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #11
CSc1nc(C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #12
CSc1nc(C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #13
CSc1nc(-c2c(O)[nH]c(C(C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #14
CSc1nc(C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #15
CSc1nc(C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #16
CSc1nc(C=2C(O)=NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #17
CSc1nc(C=2C(=O)NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #18
CSc1nc(C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #19
CSc1nc(C=2C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #20
CSc1nc(C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #21
CSc1nc(C=2C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #22
CSc1nc(C=2C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #23
CSc1nc(C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #24
CSc1nc(C=2C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #25
CSc1nc(C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #26
CSc1nc(-c2c(O)[nH]c(C(C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #27
CSc1nc(C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #28
CSc1nc(C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #29
CSc1nc(C2=C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #30
CSc1nc(C2=C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #31
CSc1nc(C2=C(O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #32
CSc1nc(C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #33
CSc1nc(C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #34
CSc1nc(C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #35
CSc1nc(C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #36
CSC=1NC(C2C(=O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #37
CSC=1NC(C2C(O)=NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #38
CSC=1NC(C2C(=O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #39
CSC=1NC(C2C(=O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #40
CSC=1NC(=C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #41
CSC=1NC(=C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #42
CSC=1NC(=C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #43
CSC=1NC(=C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #44
CSC=1NC(=C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #45
CSC=1NC(C2C(O)N=C(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #46
CSc1nc(C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #47
CSc1nc(C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #48
CSc1nc(C=2C(O)=NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #49
CSc1nc(C=2C(=O)NC(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #50
CSC=1NC(=C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #51
CSC=1NC(=C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #52
CSc1nc(C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #53
CSc1nc(C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #54
CSc1nc(C2=C(O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #55
CSc1nc(C2=C(O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #56
CSc1nc(C2=C(O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #57
CSC1=NC(=C2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #58
CSC1=NC(=C2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #59
CSC1=NC(C2C(=O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #60
CSC1=NC(C2C(O)=NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #61
CSC1=NC(C2C(=O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #62
CSC1=NC(C2C(=O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #63
CSC1=NC(=C2C(=O)NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #64
CSC1=NC(=C2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #65
CSC1=NC(C2C(O)N=C(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #66
CSC1=NC(=C2C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #67
CSC1=NC(=C2C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #68
CSC=1NC(c2c(O)[nH]c(C(C)=O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #69
CSc1nc(C=2C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #70
CSc1nc(C=2C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #71
CSc1nc(C2=C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #72
CSc1nc(C=2C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #73
CSc1nc(C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #74
CSc1nc(C=2C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #75
CSc1nc(C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #76
CSc1nc(C2=C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #77
CSc1nc(C2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #78
CSC=1NC(C2C(=O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #79
CSC=1NC(C2C(O)=NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #80
CSC=1NC(C2C(=O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #81
CSC=1NC(C2C(O)=NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #82
CSC=1NC(C=2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #83
CSC=1NC(C=2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #84
CSC=1NC(C=2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #85
CSC=1NC(C2=C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #86
CSC=1NC(=C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #87
CSC=1NC(C=2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #88
CSC=1NC(=C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #89
CSC=1NC(C2C(O)=NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #90
CSC=1NC(C2C(=O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #91
CSC=1NC(C2C(=O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #92
CSC=1NC(C2=C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #93
CSC=1NC(C2=C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #94
CSC=1NC(=C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #95
CSC=1NC(C2C(O)N=C(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #96
CSC1=NC(c2c(O)[nH]c(C(C)=O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #97
CSC=1NC(=C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #98
CSC=1NC(=C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #99
CSC=1NC(=C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #100
CSc1nc(C2=C(O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #101
CSc1nc(C2=C(O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #102
CSC1=NC(=C2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #103
CSC1=NC(C2C(=O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #104
CSC1=NC(C2C(O)=NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #105
CSC1=NC(C2C(=O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #106
CSC1=NC(C2C(O)=NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #107
CSC1=NC(C=2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #108
CSC1=NC(C=2C(=O)NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #109
CSC1=NC(C=2C(=O)N=C(C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #110
CSC1=NC(C2=C(O)N=C(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #111
CSC1=NC(=C2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #112
CSC1=NC(C=2C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #113
CSC1=NC(C2C(O)N=C(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #114
CSC1=NC(=C2C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #115
CSC1=NC(=C2C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #116
CSC1=NC(C2C(O)N=C(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #117
CSC1=NC(=C2C(O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #118
CSC1=NC(=C2C(O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #119
CSC=1NC(c2c(O)[nH]c(C(=C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #120
CSC1=NC(=C2C(=O)NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #121
CSC1=NC(=C2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #122
CSC1=NC(C2C(O)=NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #123
CSC1=NC(C2C(=O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #124
CSC1=NC(C2C(=O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #125
CSC1=NC(C2=C(O)N=C(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #126
CSC1=NC(C2=C(O)NC(C(C)=O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #127
CSC1=NC(=C2C(O)NC(C(C)=O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #128
CSC1=NC(=C2C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #129
CSc1nc(C2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #130
CSC=1NC(C2=C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #131
CSC=1NC(C=2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #132
CSC=1NC(C=2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #133
CSC=1NC(C=2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #134
CSC1=NC(=C2C(=O)NC(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #135
CSC1=NC(=C2C(=O)NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #136
CSC1=NC(=C2C(=O)N=C(C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #137
CSC1=NC(C2C(=O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #138
CSC1=NC(C2C(O)=NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #139
CSC1=NC(C2C(=O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #140
CSC1=NC(C2C(=O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #141
CSc1nc(C2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3n1 tautomer #142
CSC=1NC(C=2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #143
CSC=1NC(C2C(=O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #144
CSC=1NC(C2C(O)=NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #145
CSC=1NC(C2=C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #146
CSC=1NC(C=2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #147
CSC=1NC(=C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #148
CSC1=NC(c2c(O)[nH]c(C(=C)O)c2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #149
CSC=1NC(C2=C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #150
CSC=1NC(=C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #151
CSC=1NC(=C2C(O)=NC(C(C)=O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #152
CSC1=NC(C2=C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #153
CSC1=NC(C=2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #154
CSC1=NC(C=2C(=O)NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #155
CSC1=NC(C=2C(O)N=C(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #156
CSC1=NC(=C2C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #157
CSC1=NC(C=2C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #158
CSC1=NC(C2C(O)N=C(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #159
CSC1=NC(=C2C(O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #160
CSC1=NC(C=2C(=O)NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #161
CSC1=NC(C=2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #162
CSC1=NC(c2c(O)[nH]c(C(C)=O)c2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #163
CSC1=NC(=C2C(O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #164
CSC1=NC(C2C(=O)NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #165
CSC1=NC(C2C(O)=NC(C(=C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #166
CSC1=NC(C2=C(O)NC(C(=C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #167
CSC1=NC(=C2C(O)=NC(C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #168
CSC1=NC(=C2C(O)NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #169
CSC1=NC(=C2C(O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #170
CSC1=NC(C2=C(O)NC(=C(C)O)C2=O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #171
CSC1=NC(=C2C(=O)NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #172
CSC1=NC(C2C(=O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #173
CSC1=NC(C2C(O)=NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #174
CSC1=NC(C2C(=O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #175
CSC1=NC(C2C(O)=NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #176
CSC1=NC(C=2C(O)=NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #177
CSC1=NC(C=2C(=O)NC(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #178
CSC1=NC(C=2C(=O)N=C(C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #179
CSC1=NC(C2=C(O)N=C(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #180
CSC1=NC(=C2C(=O)NC(C(C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #181
CSC1=NC(=C2C(=O)NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #182
CSC1=NC(C2C(O)=NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #183
CSC1=NC(C2C(=O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #184
CSC1=NC(C2C(=O)NC(C(C)=O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #185
CSC1=NC(C2=C(O)N=C(C(C)=O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #186
CSC1=NC(C2=C(O)NC(C(C)=O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #187
CSC=1NC(=C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #188
CSC=1NC(=C2C(O)=NC(C(=C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #189
CSC=1NC(=C2C(O)=NC(=C(C)O)C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #190
CSC1=NC(C=2C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #191
CSC1=NC(c2c(O)[nH]c(C(=C)O)c2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #192
CSC1=NC(=C2C(O)=NC(C(C)O)=C2O)c3ncn(C4OC(COP(=O)([O-])[O-])C(O)C4O)c3N1 tautomer #193
CSC1=NC(=C2C(O)NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #194
CSC1=NC(C2=C(O)N=C(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #195
CSC1=NC(C=2C(O)=NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #196
CSC1=NC(C=2C(=O)NC(C(=C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #197
CSC1=NC(C=2C(=O)NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #198
CSC1=NC(C2C(=O)NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #199
CSC1=NC(C2C(O)=NC(C(=C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #200
CSC1=NC(C2=C(O)NC(C(=C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #201
CSC1=NC(C=2C(O)=NC(=C(C)O)C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #202
CSC1=NC(=C2C(O)=NC(C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #203
CSC1=NC(C2=C(O)NC(=C(C)O)C2=O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #204
CSC1=NC(=C2C(O)=NC(C(C)O)=C2O)C3N=CN(C4OC(COP(=O)([O-])[O-])C(O)C4O)C3=N1 tautomer #205

Tautomer image Show Image

Predicted CYP Metabolic Sites

CYP3A4 CYP2D6 CYP2C9
pms2ct6A pms2ct6A pms2ct6A

* 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 massNone
Average mass517.407
[M+H]+ not available
Product ions not available
Normalized LC elution time * not available
LC elution order/characteristics not available

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

Last modification of this entry: Sept. 29, 2021


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