O(4)-Isopropylthymidine 5'-phosphate
Basic information
- CAS
100515-08-0- Standard SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1OC(C)C- InChIKey
JFBLFQYPGSJNIC-HBNTYKKESA-N- Molecular formula
- C13H23N2O14P3
- Average molar mass
- 524.25 g/mol
- Monoisotopic mass
- 524.0362144
Names & identifiers
- Preferred name
- O(4)-Isopropylthymidine 5'-phosphate
- IUPAC
- [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2-yloxypyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
- English name
- [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2- yloxy-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy phosphonic acid
- Molecular formula
- C13H23N2O14P3
- Molecular weight
- 524.25
Names & synonyms
4-IP-TtpO(4)-Isopropylthymidine 5'-phosphate100515-08-0DTXSID00143360RefChem:167016DTXCID50658511-[2-Deoxy-5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-erythro-pentofuranosyl]-5-methyl-4-[(propan-2-yl)oxy]pyrimidin-2(1H)-one2(1H)-Pyrimidinone, 1-(2-(deoxy-5-O-(hydroxy((hydroxyphosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-erythro-pentofuranosyl)-5-methyl-4-(1-methylethoxy)-Thymidine 5'-(tetrahydrogen triphosphate), 4-O-(1-methylethyl)- (9CI)[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2-oxo-4-propan-2- yloxy-pyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-phosphoryl]oxy phosphonic acid
Database identifiers
- CAS
100515-08-0- PubChem CID
- 127641
- DTXSID
DTXSID00143360
Properties
Computed structural properties
- XLogP
- -3.3
- Topological polar surface area
- 231 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 10
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 929
Physicochemical properties
- Boiling point
- 750.7 · 750.7±70.0 °C(Predicted)
- Density
- 1.96 · 1.96±0.1 g/cm3(Predicted)
- pka
- 0.8 · 0.80±0.50(Predicted)
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