5-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

• ChemBase编号: 178547
• 分子式: C10H12N4O6S
• 平均质量: 316.29048
• 单一同位素质量: 316.04775512
• SMILES: [C@@H]1(C([C@H](O[C@H]1n1c2c(sc1=O)c(=O)[nH]c(n2)N)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@H](C1O)O)n1c(=O)sc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3?,4+,8-/m1/s1
• InChIKey: TZYVRXZQAWPIAB-AOXOSMOOSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: 5-amino-3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
• 别名: 3-β-D-ribofuranosylthiazolo[4,5-d]pyrimidine-2,7-(3H,6H)-dione; 7-Thio-8-oxoguanosine

登记号

• CAS号: 122970-43-8
• PubChem SID: 164234457
• PubChem CID: 44325814

理论计算性质

• Acid pKa: 11.074283
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -2.2258234
• LogD (pH = 7.4): -2.2238345
• Log P: -2.2237263
• 摩尔折射率: 78.8976 cm^3
• 极化性: 27.054882 Å^3
• 极化表面积: 157.71 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: DMSO; Water
• 外观: Off-White Solid
• 熔点: >255°C (dec.)

安全信息

• 保存条件: -20°C Freezer