基本情報
- CAS
13009-95-5- 標準SMILES
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO- InChIKey
BTIWPBKNTZFNRI-XLPZGREQSA-N- 分子式
- C10H16N3O8P
- 平均分子量
- 337.22 g/mol
- 単同位体質量
- 337.06750147
概要
5-hydroxymethyldeoxycytidylic acid is a 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a 2'-deoxycytidine phosphate. It is a conjugate acid of a 5-hydroxymethyldeoxycytidylate(2-).
名称と識別子
- 優先名称
- 2'-Deoxy-5-(hydroxymethyl)-5'-cytidylic acid
- IUPAC
- [(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
- 英語名
- 5-hydroxymethyldeoxycytidylic acid
- 分子式
- C10H16N3O8P
- 分子量
- 337.22
名称と別名
5-Hydroxymethyldeoxycytidylic acid13009-95-55-Hmdcyt2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)CHEBI:16952DTXSID401563332'-Deoxy-5-(hydroxymethyl)-5'-cytidylic acidRefChem:908411DTXCID50788245-Hydroxymethyldeoxycytidylate((2R,3S,5R)-5-(4-Amino-5-(hydroxymethyl)-2-oxopyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methyl dihydrogen phosphate[(2R,3S,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
名称をさらに表示
5-OH-Me-dCMP.2Na2''-DEOXY-5-(HYDROXYMETHYL)-5''-CYTIDYLIC ACIDCytidine, 2'-deoxy-5-(hydroxymethyl)-, 5'-(dihydrogen phosphate)2(1H)-Pyrimidinone, 4-amino-1-(2-deoxy-5-o-phosphono-beta-D-erythro-pentofuranosyl)-5-(hydroxymethyl)-
5'-Cytidylic acid, 2'-deoxy-5-(hydroxymethyl)-5-Hydroxymethyl dCMP2'-Deoxy-5-hydroxymethylcytidine 5'-phosphateorb3179931SCHEMBL13310435-Hydroxymethylcytosine deoxyribonucleotide5-hydroxymethyldeoxy-cytidine monophosphate2'-deoxy-5-hydroxymethylcytidine-5'-phosphate
物性
構造計算による物性
- XLogP
- -3.6
- 極性表面積
- 175 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 558
物理化学的性質
- 沸点
- 702.6 · 702.6±70.0 °C(Predicted)
- 比重(密度)
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 1.86 · 1.86±0.10(Predicted)
化学と産業
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補足説明
定義ChEBI: A 2'-deoxycytidine phosphate compound having the phosphate group at the 5'-position and a hydroxymethyl substituent at the 5-position.
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