A1BA4
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}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name) |
| Synonyms: | Histidine-5'-O-adenosine phosphoramidate |
| Formula: | C16 H21 N8 O8 P |
| Formal charge: | 0 |
| Formula weight: | 484.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)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]-3-(1~{H}-imidazol-4-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(Cc1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C16H21N8O8P/c17-13-10-14(21-5-20-13)24(6-22-10)15-12(26)11(25)9(32-15)3-31-33(29,30)23-8(16(27)28)1-7-2-18-4-19-7/h2,4-6,8-9,11-12,15,25-26H,1,3H2,(H,18,19)(H,27,28)(H2,17,20,21)(H2,23,29,30)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | RKXRGWWYHLNHNB-OPYVMVOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[C@@H](Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[CH](Cc4c[nH]cn4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nc[nH]1)C[C@@H](C(=O)O)NP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nc[nH]1)CC(C(=O)O)NP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
