JQS
Summary
| Name: | 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid |
| Formula: | C10 H15 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 366.221 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 5-[(~{Z})-azanylmethylideneamino]-1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]imidazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | CEVAZLJDKSQTJT-FJGDRVTGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC=Nc1n(cnc1C(O)=O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | NC=Nc1n(cnc1C(O)=O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/N=C\N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)N=CN)C(=O)O |
