C2R
Summary
| Name: | 5-AMINO-1-(5-O-PHOSPHONO-BETA-D-RIBOFURANOSYL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID |
| Synonyms: | CAIR 4-CARBOXY-5-AMINOIMIDAZOLE RIBONUCLEOTIDE |
| Formula: | C9 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 339.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.341 | Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/t3-,5-,6-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | XFVULMDJZXYMSG-ZIYNGMLESA-N |
