B5V

9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-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 Count50
Chiral Atom Count4
Bond Count53
Aromatic Bond Count16
2D diagram of B5V
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Chemical Component Summary

Name9-(5-O-{(S)-hydroxy[(2-hydroxybenzene-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] 2-oxidanylbenzoate
FormulaC17 H18 N5 O9 P
Molecular Weight467.327
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2(COP(OC(=O)c1ccccc1O)(=O)O)OC(C(C2O)O)n4cnc3c(N)ncnc34
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4ccccc4O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)OC(=O)c4ccccc4O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(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/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12+,13+,16+/m0/s1
InChIKeyInChI1.03 AESBJQJIAHTCHE-MZXFEWSRSA-N

Related Resource References

Resource NameReference
PubChem 133107886