基本情報
- CAS
263016-95-1- 標準SMILES
C[C@@](CO)(OP(=O)(O)O)[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
HTJXTKBIUVFUAR-XHIBXCGHSA-N- 分子式
- C14H26N3O17P3
- 平均分子量
- 601.29 g/mol
- 単同位体質量
- 601.04750736
概要
4-CDP-2-C-methyl-D-erythritol 2-phosphate 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-phosphate(4-).
名称と識別子
- 優先名称
- 4-CDP-2-C-methyl-D-erythritol 2-phosphate
- IUPAC
- [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphate
名称と別名
4-CDP-2-C-methyl-D-erythritol 2-phosphate[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl] hydrogen phosphateCHEBI:16840DTXSID103320664-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 2-(dihydrogen phosphate)(((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) ((2R,3S)-2,4-dihydroxy-3-methyl-3-phosphonooxybutyl) hydrogen phosphateRefChem:520681DTXCID10283160263016-95-14-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL 2-PHOSPHATE2-phospho-4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritolSCHEMBL29580522
名称をさらに表示
DB01859PD060301SUDNS00070431Q27147555'-O-[({[(2R,3S)-2,4-Dihydroxy-3-methyl-3-(phosphonooxy)butoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]cytidine5'-O-[(R)-{[(S)-{[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidineP inverted exclamation marka-[(2R,3S)-2,4-dihydroxy-3-methyl-3-(phosphonooxy)butyl] ester Cytidine 5 inverted exclamation marka-(trihydrogen diphosphate)
物性
構造計算による物性
- XLogP
- -7.7
- 極性表面積
- 318 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 17
- 回転可能結合数
- 13
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,050
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…