B5Y

9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine

Created: 2017-08-01
Last modified:  2018-05-23

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count4
Bond Count56
Aromatic Bond Count16
2D diagram of B5Y
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Chemical Component Summary

Name9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine
Systematic Name (OpenEye OEToolkits)[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 5-methyl-2-oxidanyl-benzoate
FormulaC18 H20 N5 O9 P
Molecular Weight481.353
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(COP(OC(=O)c1cc(C)ccc1O)(=O)O)OC(C(C2O)O)n4cnc3c(ncnc34)N
SMILESCACTVS3.385Cc1ccc(O)c(c1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILESOpenEye OEToolkits2.0.6Cc1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILESCACTVS3.385 Cc1ccc(O)c(c1)C(=O)O[P](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ccc(c(c1)C(=O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
InChIInChI1.03 InChI=1S/C18H20N5O9P/c1-8-2-3-10(24)9(4-8)18(27)32-33(28,29)30-5-11-13(25)14(26)17(31-11)23-7-22-12-15(19)20-6-21-16(12)23/h2-4,6-7,11,13-14,17,24-26H,5H2,1H3,(H,28,29)(H2,19,20,21)/t11-,13+,14+,17+/m0/s1
InChIKeyInChI1.03 XBOIILKAIKTKFY-ZCTGUTNYSA-N

Related Resource References

Resource NameReference
PubChem 133107888