777

[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid

Created: 2016-06-28
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count4
Bond Count47
Aromatic Bond Count5
2D diagram of 777
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Chemical Component Summary

Name[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid
SynonymsD-Trp-G
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-ethyl-phosphonamidic acid
FormulaC12 H19 N6 O7 P
Molecular Weight390.289
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCN[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
SMILESOpenEye OEToolkits2.0.5CCNP(=O)(O)OCC1C(C(C(O1)n2cnc3c2NC(=NC3=O)N)O)O
Canonical SMILESCACTVS3.385 CCN[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N=C(N)Nc23
Canonical SMILESOpenEye OEToolkits2.0.5 CCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2NC(=NC3=O)N)O)O
InChIInChI1.03 InChI=1S/C12H19N6O7P/c1-2-15-26(22,23)24-3-5-7(19)8(20)11(25-5)18-4-14-6-9(18)16-12(13)17-10(6)21/h4-5,7-8,11,19-20H,2-3H2,1H3,(H2,15,22,23)(H3,13,16,17,21)/t5-,7-,8-,11-/m1/s1
InChIKeyInChI1.03 BTIPXEHUJHIGFX-IOSLPCCCSA-N

Related Resource References

Resource NameReference
PubChem 135567196, 129010113