6AD

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

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

Help

Find related ligands:

Chemical Details

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

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

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

TypeProgramVersionDescriptor
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