6AD

2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)

Created: 2014-03-31
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count4
Bond Count48
Aromatic Bond Count10
2D diagram of 6AD

Chemical Component Summary

Name2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
Synonyms2-methylthio-adenosine-5'-diphosphate
Systematic Name (OpenEye OEToolkits)[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
FormulaC11 H17 N5 O10 P2 S
Molecular Weight473.293
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
SMILESCACTVS3.385CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
SMILESOpenEye OEToolkits1.7.6CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Canonical SMILESCACTVS3.385 CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
Canonical SMILESOpenEye OEToolkits1.7.6 CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChIInChI1.03 InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 WLMZTKAZJUWXCB-KQYNXXCUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL435402
PubChem 121990
ChEMBL CHEMBL435402