WFH

(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name)

Created:2023-10-02
Last modified:  2024-10-16

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count5
Bond Count49
Aromatic Bond Count10
2D diagram of WFH
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Chemical Component Summary

Name(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name)
SynonymsAlanyl-5'-O-adenosine phosphoramidate
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]propanoic acid
FormulaC13 H19 N6 O8 P
Molecular Weight418.299
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(C)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILESCACTVS3.385C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(=O)O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
Canonical SMILESCACTVS3.385 C[C@H](N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
InChIInChI1.06 InChI=1S/C13H19N6O8P/c1-5(13(22)23)18-28(24,25)26-2-6-8(20)9(21)12(27-6)19-4-17-7-10(14)15-3-16-11(7)19/h3-6,8-9,12,20-21H,2H2,1H3,(H,22,23)(H2,14,15,16)(H2,18,24,25)/t5-,6+,8+,9+,12+/m0/s1
InChIKeyInChI1.06 FRQHIZTYMNUOJX-MACXSXHHSA-N

Related Resource References

Resource NameReference
PubChem 101046657