2L4
Summary
| Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
| Synonyms: | 5-(2-oxoethylideneamino)-6-D-ribitylaminouracil |
| Formula: | C11 H16 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 316.267 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
| OpenEye OEToolkits | 1.7.6 | (2E)-2-[[2,4-bis(oxidanylidene)-6-[2,3,4,5-tetrakis(oxidanyl)pentylamino]-1H-pyrimidin-5-yl]imino]ethanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(NCC(O)C(O)C(O)CO)=C(\N=C\C=O)C(=O)N1 |
| InChI | InChI | 1.03 | InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1 |
| InChIKey | InChI | 1.03 | PUEQUELBQOQOOV-GJQDMXJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1 |
| SMILES | CACTVS | 3.370 | OC[CH](O)[CH](O)[CH](O)CNC1=C(N=CC=O)C(=O)NC(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)/N=C/C=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O |
