5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 129165
• 分子式: C9H12N2O6
• 平均质量: 244.20138
• 单一同位素质量: 244.06953611
• SMILES: O=c1[nH]cc(c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
• InChIKey: PTJWIQPHWPFNBW-GBNDHIKLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: β-pseudouridine
• 别名: psi-Uridine; 5-Ribosyluracie; beta-D-Pseudouridine; 5-(beta-D-Ribofuranosyl)uracil; Pseudouridine

登记号

• CAS号: 1445-07-4
• PubChem SID: 162223462
• PubChem CID: 15047
• CHEBI ID: 17802
• Chemspider ID: 14319
• 维基百科标题: Pseudouridine

理论计算性质

• Acid pKa: 9.549382
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.100186
• LogD (pH = 7.4): -3.103181
• Log P: -3.100148
• 摩尔折射率: 52.441 cm^3
• 极化性: 20.901344 Å^3
• 极化表面积: 128.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Highly soluble in water.
• 外观: White granular powder