(2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 130099
• 分子式: C15H22N2O18P2----
• 平均质量: 580.285302
• 单一同位素质量: 580.03428513
• SMILES: OC[C@@H](O)[C@H](O)[C@H](OP(=O)([O-])[O-])[C@H](C=O)OP(=O)([O-])[O-].O=c1[nH]c(=O)n(cc1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• Canonical SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)OP(=O)([O-])[O-])OP(=O)([O-])[O-].OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O6.C6H14O12P2/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;7-1-3(9)5(10)6(18-20(14,15)16)4(2-8)17-19(11,12)13/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2-7,9-10H,1H2,(H2,11,12,13)(H2,14,15,16)/p-4/t4-,6-,7-,8-;3-,4+,5+,6-/m11/s1
• InChIKey: UYLAOKYVSPTOGT-UESRDHDISA-J

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: (2R,3S,4S,5R)-4,5,6-trihydroxy-2,3-bis(phosphonatooxy)hexanal; uridine
• 别名: Uridine diphosphate galactose

登记号

• CAS号: 2956-16-3
• PubChem SID: 162224384
• PubChem CID: 23615469; 1166
• CHEMBL: 1743884
• Chemspider ID: 19951534
• 医学主题词(MeSH): Uridine+diphosphate+galactose
• 维基百科标题: Uridine_diphosphate_galactose

理论计算性质

• Acid pKa: 0.33300525
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -8.975671
• LogD (pH = 7.4): -11.741564
• Log P: -3.8154926
• 摩尔折射率: 54.6046 cm^3
• 极化性: 24.076628 Å^3
• 极化表面积: 222.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false