48F

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate

Created: 2015-02-12
Last modified:  2016-03-09

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count6
Bond Count61
Aromatic Bond Count10
2D diagram of 48F
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Chemical Component Summary

Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R)-2,3,5-tris(oxidanyl)-4-oxidanylidene-pentyl] hydrogen phosphate
FormulaC15 H23 N5 O14 P2
Molecular Weight559.316
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(CO)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH](O)[CH](O)C(=O)CO)[CH](O)[CH]3O
SMILESOpenEye OEToolkits1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC(C(C(=O)CO)O)O)O)O)N
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H](O)[C@@H](O)C(=O)CO)[C@@H](O)[C@H]3O
Canonical SMILESOpenEye OEToolkits1.9.2 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H](C(=O)CO)O)O)O)O)N
InChIInChI1.03 InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h4-5,7-8,10-12,15,21,23-26H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t7-,8-,10+,11-,12-,15-/m1/s1
InChIKeyInChI1.03 HMVGRTYSZXZGQZ-GHVQHMAVSA-N

Related Resource References

Resource NameReference
PubChem 118796330