UCP
Summary
Name: | PHOSPHOMETHYL PHOSPHONIC ACID DEOXYURIDYLATE ESTER |
Formula: | C10 H17 N2 O13 P3 |
Formal charge: | 0 |
Formula weight: | 466.169 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]uridine |
OpenEye OEToolkits | 1.5.0 | [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O |
SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)N2C=CC(=O)NC2=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C10H17N2O13P3/c13-6-3-9(12-2-1-8(14)11-10(12)15)24-7(6)4-23-28(21,22)25-27(19,20)5-26(16,17)18/h1-2,6-7,9,13H,3-5H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,9+/m0/s1 |
InChIKey | InChI | 1.03 | LXPTZNQPTTZWKK-LKEWCRSYSA-N |