XCL
Summary
| Name: | [(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE |
| Formula: | C11 H16 N3 O6 P |
| Formal charge: | 0 |
| Formula weight: | 317.235 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1S,4R,6R)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(1S,4R,6R)-4-(4-amino-2-oxo-pyrimidin-1-yl)-6-hydroxy-1-cyclohex-2-enyl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N=C(C=CN1C2C=CC(COP(=O)(O)O)C(O)C2)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C2 |
| SMILES | CACTVS | 3.341 | NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H](C=C[C@H]([C@@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C=CC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m0/s1 |
| InChIKey | InChI | 1.03 | FKEUOBXNNLEVNG-XHNCKOQMSA-N |
