47C
Summary
| Name: | 2'-DEOXY-N-(PROP-2-EN-1-YLOXY)CYTIDINE 5'-(DIHYDROGEN PHOSPHATE) |
| Formula: | C12 H18 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 363.26 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2'-deoxy-N-(prop-2-en-1-yloxy)cytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.6.1 | [(2R,3S,5R)-3-hydroxy-5-[2-oxo-4-(prop-2-enoxyamino)pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(NOC/C=C)C=CN1C2OC(C(O)C2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NOCC=C |
| SMILES | CACTVS | 3.352 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=NC2=O)NOCC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C=CCONC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | C=CCONC1=NC(=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H18N3O8P/c1-2-5-21-14-10-3-4-15(12(17)13-10)11-6-8(16)9(23-11)7-22-24(18,19)20/h2-4,8-9,11,16H,1,5-7H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | KSHWPNLXBHANGL-IQJOONFLSA-N |
