HGV

2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine

Created: 2018-07-02
Last modified:  2018-08-22

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count4
Bond Count53
Aromatic Bond Count10
2D diagram of HGV
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Chemical Component Summary

Name2'-deoxy-5'-O-[(R)-hydroxy({(R)-hydroxy[(1S)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]adenosine
Systematic Name (OpenEye OEToolkits)[(1~{S})-1-[[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]ethyl]phosphonic acid
FormulaC12 H20 N5 O11 P3
Molecular Weight503.235
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01P(=O)(O)(OP(O)(C(C)P(O)(O)=O)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
SMILESCACTVS3.385C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3c(N)ncnc23
SMILESOpenEye OEToolkits2.0.6CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2ncnc3N)O
Canonical SMILESCACTVS3.385 C[C@@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](P(=O)(O)O)P(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2ncnc3N)O
InChIInChI1.03 InChI=1S/C12H20N5O11P3/c1-6(29(19,20)21)30(22,23)28-31(24,25)26-3-8-7(18)2-9(27-8)17-5-16-10-11(13)14-4-15-12(10)17/h4-9,18H,2-3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8+,9+/m0/s1
InChIKeyInChI1.03 XGUYUUUETUJOLT-RBXMUDONSA-N

Related Resource References

Resource NameReference
PubChem 134812665