HAM
Summary
| Name: | HISTIDYL-ADENOSINE MONOPHOSPHATE |
| Formula: | C16 H21 N8 O8 P |
| Formal charge: | 0 |
| Formula weight: | 484.361 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-({[(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoyl]oxy}phosphinato)adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoyl] phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]P(=O)(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)[C@@H]([NH3+])Cc4c[nH]cn4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]([O-])(=O)OC(=O)[CH]([NH3+])Cc4c[nH]cn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(nc[nH]1)C[C@@H](C(=O)O[P@](=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c(nc[nH]1)CC(C(=O)OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | XTFBSLZFYLGYAT-OPYVMVOTSA-N |
