6AT

2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)

Created:2014-04-01
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count53
Aromatic Bond Count10
2D diagram of 6AT

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Chemical Component Summary

Name2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Synonyms2-methylthio-adenosine-5'-triphosphate
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC11 H18 N5 O13 P3 S
Molecular Weight553.273
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OP(=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[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)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[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)OP(=O)(O)O)O)O)N
InChIInChI1.03 InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKeyInChI1.03 XNOBOKJVOTYSJV-KQYNXXCUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL336208
PubChem 5310983
ChEMBL CHEMBL336208