48C
Summary
| Name: | 5'-(D-alanylamino)-5'-deoxyuridine |
| 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 | 5'-(D-alanylamino)-5'-deoxyuridine |
| OpenEye OEToolkits | 1.9.2 | (2R)-2-azanyl-N-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CNC(=O)C(N)C |
| InChI | InChI | 1.03 | InChI=1S/C12H18N4O6/c1-5(13)10(20)14-4-6-8(18)9(19)11(22-6)16-3-2-7(17)15-12(16)21/h2-3,5-6,8-9,11,18-19H,4,13H2,1H3,(H,14,20)(H,15,17,21)/t5-,6-,8-,9-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | DKBBANYKDGGYBY-LODYRLCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](N)C(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O |
| SMILES | CACTVS | 3.385 | C[CH](N)C(=O)NC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H](C(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C(=O)NCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)N |
