OYV
Summary
| Name: | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol |
| Formula: | C14 H20 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 328.318 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol |
| OpenEye OEToolkits | 2.0.7 | 5-[(~{E})-3-oxidanylidenebut-1-enyl]-6-[(3~{S},4~{S},5~{R})-3,4,5,6-tetrakis(oxidanyl)hexyl]-1~{H}-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | YIGUGMFHMVTCHU-VUGGRDAHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)/C=C/C1=C(CC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC(=O)C=CC1=C(CC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)C=CC1=C(NC(=O)NC1=O)CCC(C(C(CO)O)O)O |
