((5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethoxy)-hydroxy-phosphoryl)acetic acid
基本情報
- CAS
117626-81-0- 標準SMILES
CCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)CC(=O)O)O2)c(=O)[nH]c1=O- InChIKey
CGUBLWRILYMSQQ-IVZWLZJFSA-N- 分子式
- C13H19N2O9P
- 平均分子量
- 378.27 g/mol
- 単同位体質量
- 378.08281719
名称と識別子
- 優先名称
- ((5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethoxy)-hydroxy-phosphoryl)acetic acid
- IUPAC
- 2-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
名称と別名
117626-81-0Sodium 2-((((2R,3S,5R)-5-(5-ethyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)acetate((5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethoxy)-hydroxy-phosphoryl)acetic acidCHEMBL3143007DTXSID60922476((5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxytetrahydro-furan-2-ylmethoxy)-hydroxy-phosphoryl}acetic acid117627-19-7{[5-(5-Ethyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-3-hydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphoryl}-acetic acid1-{5-O-[(Carboxymethyl)(hydroxy)phosphoryl]-2-deoxy-beta-D-erythro-pentofuranosyl}-5-ethyl-4-hydroxypyrimidin-2(1H)-one1-{5-O-[(Carboxymethyl)(hydroxy)phosphoryl]-2-deoxypentofuranosyl}-5-ethyl-4-hydroxypyrimidin-2(1H)-one2-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]acetic acid
データベース識別子
- CAS
117626-81-0、117627-19-7- PubChem CID
- 3008463
- DTXSID
DTXSID60922476- ChEMBL
CHEMBL3143007
物性
構造計算による物性
- XLogP
- -2.3
- 極性表面積
- 163 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 9
- 回転可能結合数
- 7
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 649
関連反応
0 件
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