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 | |
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| Formal Charge | 0 |
| Atom Count | 71 |
| Chiral Atom Count | 5 |
| Bond Count | 75 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| 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 |
| Formula | C24 H30 N7 O9 P |
| Molecular Weight | 591.51 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(NC(=O)C1CCCN1)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)Oc4ccc(C[CH](NC(=O)[CH]5CCCN5)C(O)=O)cc4)O3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(C(=O)O)NC(=O)C2CCCN2)OP(=O)(O)OCC3C(CC(O3)n4cnc5c4ncnc5N)O |
| Canonical SMILES | CACTVS | 3.385 | 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 SMILES | OpenEye OEToolkits | 2.0.7 | 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 |
| InChI | InChI | 1.06 | 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) |
| InChIKey | InChI | 1.06 | FVPBNOZKHKXLRZ-UHFFFAOYSA-N |
