9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one

• ChemBase编号: 171904
• 分子式: C13H17N5O5
• 平均质量: 323.30458
• 单一同位素质量: 323.12296867
• SMILES: [nH]1c(nc2c(c1=O)ncn2[C@H]1[C@@H]2C([C@H](O1)CO)OC(O2)(C)C)N
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]2C1OC(O2)(C)C)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C13H17N5O5/c1-13(2)22-7-5(3-19)21-11(8(7)23-13)18-4-15-6-9(18)16-12(14)17-10(6)20/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,20)/t5-,7?,8+,11-/m1/s1
• InChIKey: XKPDAYWPKILAMO-DWVWSIQXSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-6,9-dihydro-1H-purin-6-one
• IUPAC传统名: 9-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
• 别名: 2',3'-O-Isopropylideneguanosine

登记号

• CAS号: 362-76-5
• PubChem SID: 164227814
• PubChem CID: 57369667

理论计算性质

• Acid pKa: 10.157895
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.0038692
• LogD (pH = 7.4): -1.0044627
• Log P: -1.0037936
• 摩尔折射率: 76.8281 cm^3
• 极化性: 29.187702 Å^3
• 极化表面积: 133.22 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: 15% Ammonium Hydroxide; DMSO; Hot 50% aq. Ethanol; Methanol; Warm Water
• 外观: White to Off-White Solid
• 熔点: >295°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - I868300

A useful precursor for the preparation of nucleic acids.