5SI

2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione

Created: 2011-07-29
Last modified:  2011-07-29

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count3
Bond Count54
Aromatic Bond Count6
2D diagram of 5SI
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Chemical Component Summary

Name2-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-6-methylisoquinoline-1(2H)-thione
Systematic Name (OpenEye OEToolkits)[[(2R,3S,5R)-5-(6-methyl-1-sulfanylidene-isoquinolin-2-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
FormulaC15 H20 N O12 P3 S
Molecular Weight531.305
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O
SMILESCACTVS3.370Cc1ccc2C(=S)N(C=Cc2c1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
SMILESOpenEye OEToolkits1.7.2Cc1ccc2c(c1)C=CN(C2=S)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.370 Cc1ccc2C(=S)N(C=Cc2c1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
Canonical SMILESOpenEye OEToolkits1.7.2 Cc1ccc2c(c1)C=CN(C2=S)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C15H20NO12P3S/c1-9-2-3-11-10(6-9)4-5-16(15(11)32)14-7-12(17)13(26-14)8-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-,13+,14+/m0/s1
InChIKeyInChI1.03 HHAKTXADNAZKDV-BFHYXJOUSA-N

Related Resource References

Resource NameReference
PubChem 56973528