(2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol

• ChemBase编号: 105928
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1c2c(ncnc2NCC=C(C)C)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C
• InChI: InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
• InChIKey: USVMJSALORZVDV-SDBHATRESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxolane-3,4-diol
• IUPAC传统名: isopentenyladenosine
• 别名: 6-(3,3-二甲基烯丙基氨基)嘌呤核苷; N6-(γ,γ-二甲基烯丙基)腺苷; N6-(2-异戊烯基)腺苷; 利波腺苷; 6-(γ,γ-二甲基烯丙基氨基)嘌呤核苷; 2iP Riboside; 6-(3,3-Dimethylallylamino)purine riboside; N6-(γ,γ-Dimethylallyl)adenosine; N6-(2-Isopentenyl)adenosine; N^6-(Δ^2-Isopentenyl)adenosine; 6-(γ,γ-DIMETHYLALLYLAMINO) PURINE RIBOSIDE; 6-(γ,γ-Dimethylallylamino)purine riboside

登记号

• CAS号: 33156-15-9; 7724-76-7
• EC号: 231-771-3
• MDL号: MFCD00005741
• PubChem SID: 24894095; 162092682
• PubChem CID: 24405

理论计算性质

• Acid pKa: 12.45397
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.513864
• LogD (pH = 7.4): -0.4292136
• Log P: -0.4280137
• 摩尔折射率: 87.8072 cm^3
• 极化性: 33.413445 Å^3
• 极化表面积: 125.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C
• RTECS编号: AU7404910
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C15H21N5O4

详细说明

MP Biomedicals - 02195143

Crystalline
A cytokinin, natural component of certain tRNA's, possessing antitumor and immunosuppressant activity.

Sigma Aldrich - D7036

Linkage
Similar to D 7257, but produced by Sigma.

参考文献

• Plant Physiol. , 50 : 616 (1972).
• Biochim. Biophys. Acta , 281 : 488 (1972).