2LJ
Summary
| Name: | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
| Synonyms: | 5-(2-oxopropylideneamino)-6-D-ribitylaminouracil |
| Formula: | C12 H20 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 316.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol |
| OpenEye OEToolkits | 2.0.6 | 5-[(~{E})-propylideneamino]-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]amino]-1~{H}-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(=O)NC(NC(=C1\N=C\CC)NCC(O)C(O)C(O)CO)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1 |
| InChIKey | InChI | 1.03 | YCMPUNANLDFPQG-FHZGFTDOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC=NC1=C(NC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CCC=NC1=C(NC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC/C=N/C1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC=NC1=C(NC(=O)NC1=O)NCC(C(C(CO)O)O)O |
