TKW
Summary
| Name: | 5-hydroxycytidine 5'-(dihydrogen phosphate) |
| Formula: | C9 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 339.196 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-hydroxycytidine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-(4-azanyl-5-oxidanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | QONOHPMEMVHOPP-UAKXSSHOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1=NC(=O)N(C=C1O)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | NC1=NC(=O)N(C=C1O)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=C(C(=NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)O |
