WFH
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) |
| Synonyms: | Alanyl-5'-O-adenosine phosphoramidate |
| Formula: | C13 H19 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 418.299 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (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) |
| OpenEye OEToolkits | 2.0.7 | (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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(C)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | 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 |
| InChIKey | InChI | 1.06 | FRQHIZTYMNUOJX-MACXSXHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | 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 |
| SMILES | CACTVS | 3.385 | C[CH](N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
