[(3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol

• ChemBase编号: 69968
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: OC[C@@H]1[C@H]2OC(O[C@H]2[C@@H](O1)n1cnc2c(N)ncnc12)(C)C
• Canonical SMILES: OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)n1cnc2c1ncnc2N
• InChI: InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
• InChIKey: LCCLUOXEZAHUNS-WOUKDFQISA-N

名称和登记号

名称

• IUPAC标准名: [(3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methanol
• IUPAC传统名: [(3aR,4R,6R,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol
• 别名: 2′,3′-O-异亚丙基腺苷; ((3aR,4R,6R,6aR)-6-(6-Amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methanol; 2′,3′-O-Isopropylideneadenosine; 2',3'-ISOPROPYLIDENE-ADENOSINE; 2',3'-O-Isopropylideneadenosine; 2',3'-ISOPROPYLIDENE ADENOSINE

登记号

• CAS号: 362-75-4; 21138-44-3
• EC号: 206-650-3
• MDL号: MFCD00005756
• Beilstein号: 43435
• PubChem SID: 24881506; 24895967; 162035693
• PubChem CID: 2723654

理论计算性质

• Acid pKa: 14.58375
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.5036791
• LogD (pH = 7.4): -0.39020118
• Log P: -0.38853925
• 摩尔折射率: 75.4026 cm^3
• 极化性: 29.437391 Å^3
• 极化表面积: 117.54 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

• 熔点: 220-222 °C; 221-222 °C(lit.)
• 比旋光度: [α]20/D -104±2°, c = 1% in dioxane; [α]20/D -98.5°, c = 1 in dioxane

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• 德国WGK号: 3
• 安全公开号: 22-24/25
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (HPLC); 95+%; 98%
• 级别: puriss.
• Empirical Formula (Hill Notation): C13H17N5O4

详细说明

MP Biomedicals - 02102098

Crystalline

MP Biomedicals - 05213791

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I22404

包装
25 g in poly bottle
5 g in glass bottle