XCT
Summary
| Name: | 4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE |
| Synonyms: | 2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE |
| Formula: | C10 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 321.224 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-amino-1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)pyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,6R)-6-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(N)C=CN1C2OC(C(O)CC2)COP(=O)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2CC[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1C[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1CC(OC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H16N3O7P/c11-8-3-4-13(10(15)12-8)9-2-1-6(14)7(20-9)5-19-21(16,17)18/h3-4,6-7,9,14H,1-2,5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | ZOFWVGAMLXMFAU-LKEWCRSYSA-N |
