Q7J
Summary
| Name: | 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol |
| Formula: | C12 H18 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 314.295 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,4-dideoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-erythro-pentitol |
| OpenEye OEToolkits | 2.0.7 | 5-[(~{E})-2-oxidanylidenepropylideneamino]-6-[[(2~{S},3~{R})-2,3,5-tris(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=1(NC(=O)NC(C=1N=[C@H]C(C)=O)=O)NCC(O)C(CCO)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | LFFDRPXUQKVYPE-ZGBHKRMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)C=NC1=C(NC[C@H](O)[C@H](O)CCO)NC(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC(=O)C=NC1=C(NC[CH](O)[CH](O)CCO)NC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C=NC1=C(NC(=O)NC1=O)NCC(C(CCO)O)O |
