V2S

(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid

Created: 2020-06-19
Last modified:  2021-03-17

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count5
Bond Count60
Aromatic Bond Count16
2D diagram of V2S
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Chemical Component Summary

Name(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]-3-phenyl-propanoic acid
FormulaC19 H23 N6 O8 P
Molecular Weight494.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(C(NP(=O)(O)OCC3OC(n2c1c(c(N)ncn1)nc2)C(O)C3O)Cc4ccccc4)(O)=O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[CH](Cc4ccccc4)C(O)=O)[CH](O)[CH]3O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(C(=O)O)NP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4ccccc4)C(O)=O)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChIInChI1.03 InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/t11-,12+,14+,15+,18+/m0/s1
InChIKeyInChI1.03 OXCQKAQOLIIWJO-URQYDQELSA-N

Related Resource References

Resource NameReference
PubChem 440093
ChEBI CHEBI:17648