A1A3G

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

Created:2024-08-26
Last modified:  2025-05-07

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count5
Bond Count75
Aromatic Bond Count16
2D diagram of A1A3G
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Chemical Component Summary

Name(2R)-3-(4-{[(S)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)-2-{[(2R)-pyrrolidine-2-carbonyl]amino}propanoic acid (non-preferred name)
Systematic Name (OpenEye OEToolkits)(2~{R})-3-[4-[[(2~{S},3~{S},5~{S})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxyphenyl]-2-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]propanoic acid
FormulaC24 H30 N7 O9 P
Molecular Weight591.51
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(O)C(NC(=O)C1CCCN1)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)Oc4ccc(C[CH](NC(=O)[CH]5CCCN5)C(O)=O)cc4)O3
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2)OP(=O)(O)OCC3C(CC(O3)n4cnc5c4ncnc5N)O
Canonical SMILESCACTVS3.385 Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@H](CO[P](O)(=O)Oc4ccc(C[C@@H](NC(=O)[C@@H]5CCCN5)C(O)=O)cc4)O3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(ccc1C[C@H](C(=O)O)NC(=O)[C@@H]2CCCN2)OP(=O)(O)OC[C@H]3[C@H](C[C@H](O3)n4cnc5c4ncnc5N)O
InChIInChI1.06 InChI=1S/C24H30N7O9P/c25-21-20-22(28-11-27-21)31(12-29-20)19-9-17(32)18(39-19)10-38-41(36,37)40-14-5-3-13(4-6-14)8-16(24(34)35)30-23(33)15-2-1-7-26-15/h3-6,11-12,15-19,26,32H,1-2,7-10H2,(H,30,33)(H,34,35)(H,36,37)(H2,25,27,28)
InChIKeyInChI1.06 FVPBNOZKHKXLRZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172994594