9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione dihydrate

• ChemBase编号: 102849
• 分子式: C10H16N4O8
• 平均质量: 320.25604
• 单一同位素质量: 320.09681349
• SMILES: O.O.OCC1OC(C(O)C1O)n1cnc2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O.O.O
• InChI: InChI=1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2
• InChIKey: ZCCPXSQIUORWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione dihydrate
• IUPAC传统名: xanthosine dihydrate
• 别名: 9-β-D-Ribofuranosylxanthine; XANTHOSINE DIHYDRATE

登记号

• CAS号: 5968-90-1
• PubChem SID: 162089282
• PubChem CID: 22508218

理论计算性质

• Acid pKa: 9.026443
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.8064616
• LogD (pH = 7.4): -1.8163598
• Log P: -1.8063322
• 摩尔折射率: 62.2085 cm^3
• 极化性: 23.752626 Å^3
• 极化表面积: 145.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

MP Biomedicals - 02103294

Crystalline
Dihydrate