(2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 133622
• 分子式: C17H17N5O7S
• 平均质量: 435.41118
• 单一同位素质量: 435.08486891
• SMILES: c1cc(c(cc1[N+](=O)[O-])CSc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SCc1cc(ccc1O)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O7S/c23-4-11-13(25)14(26)17(29-11)21-7-20-12-15(21)18-6-19-16(12)30-5-8-3-9(22(27)28)1-2-10(8)24/h1-3,6-7,11,13-14,17,23-26H,4-5H2/t11-,13-,14-,17-/m1/s1
• InChIKey: UNTSTPIAQOSGHD-LSCFUAHRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: (2R,3R,4S,5R)-2-(6-{[(2-hydroxy-5-nitrophenyl)methyl]sulfanyl}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• 别名: 6-[(2-羟基-5-硝基苄基)硫基]-9-β-D-呋喃核糖基嘌呤; S-(2-羟基-5-硝基苄基)-6-硫肌苷; 6-[(2-Hydroxy-5-nitrobenzyl)thio]-9-β-D-ribofuranosylpurine; S-(2-Hydroxy-5-nitrobenzyl)-6-thioinosine

登记号

• CAS号: 56964-73-9
• MDL号: MFCD00005744
• PubChem SID: 162227899; 24895821
• PubChem CID: 20055595

理论计算性质

• Acid pKa: 6.7816753
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 0.5654064
• LogD (pH = 7.4): -0.07716212
• Log P: 0.6232932
• 摩尔折射率: 105.2215 cm^3
• 极化性: 40.421154 Å^3
• 极化表面积: 179.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C17H17N5O7S