4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol
Completing data — refresh the page later to see the latest
Basic information
- CAS
263016-94-0- Standard SMILES
C[C@](O)(CO)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O- InChIKey
YFAUKWZNPVBCFF-XHIBXCGHSA-N- Molecular formula
- C14H25N3O14P2
- Average molar mass
- 521.31 g/mol
- Monoisotopic mass
- 521.08117648
Overview
4-CDP-2-C-methyl-D-erythritol is an alditol 4-phosphate, a tetritol phosphate and a nucleotide-alditol. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
Names & identifiers
- Preferred name
- 4-(Cytidine 5'-diphospho)-2-C-methyl-D-erythritol
- IUPAC
- [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphate
- English name
- 4-Diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME)
- Molecular formula
- C14H25N3O14P2
- Molecular weight
- 521.31
Names & synonyms
4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritolFB44VKC5JDCDP-methyl-D-erythritol1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(((hydroxy((2R,3S)-2,3,4-trihydroxy-3-methylbutoxy)phosphoryl phosphonato)oxy)methyl)oxolan-2-yl)-4-imino-1,4-dihydropyrimidin-2-olate1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl phosphonato}oxy)methyl]oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olateRefChem:5157634-CDP-2-C-methyl-D-erythritol4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL263016-94-0[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] hydrogen phosphatecytidine 5'-{3-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] dihydrogen diphosphate}SCHEMBL254288
Show more names
4-Diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME)Cytidine 5'-(trihydrogen diphosphate), P'-[(2R,3S)-2,3,4-trihydroxy-3-methylbutyl] ester
CHEMBL1231708CHEBI:16578DTXSID50332065DB03687PD059566NS00070430Q27150914-Diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME
Properties
Computed structural propertiesFilling in
- XLogP
- -5.7
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 11
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 885
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 861.3 · 861.3±75.0 °C(Predicted)
- Density
- 2.02 · 2.02±0.1 g/cm3(Predicted)
- pka
- 1.14 · 1.14±0.50(Predicted)
- FDA UNII
- 44 VKC5JD · FB44VKC5JD
Chemistry & industry
Additional notes
DefinitionChEBI: 4-CDP-2-C-methyl-D-erythritol is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…