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

• ChemBase编号: 134008
• 分子式: C17H17N5O6Se
• 平均质量: 466.30678
• 单一同位素质量: 467.03440429
• SMILES: c1cc(ccc1C[Se]c1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O)[N+](=O)[O-]
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2[Se]Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H17N5O6Se/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2
• InChIKey: XCNANXPIYMOXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]selanyl}-9H-purin-9-yl)oxolane-3,4-diol
• IUPAC传统名: 2-(hydroxymethyl)-5-(6-{[(4-nitrophenyl)methyl]selanyl}purin-9-yl)oxolane-3,4-diol
• 别名: Se-(p-Nitrobenzyl)-6-selenoinosine

登记号

• CAS号: 40144-12-5
• MDL号: MFCD00056966
• PubChem SID: 24897462; 162228285
• PubChem CID: 298363

理论计算性质

• Acid pKa: 12.454004
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): 0.033155046
• LogD (pH = 7.4): 0.03408426
• Log P: 0.0341
• 摩尔折射率: 108.562 cm^3
• 极化性: 36.723763 Å^3
• 极化表面积: 159.34 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: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 3283
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 23/25-33-50/53
• 安全公开号: 20/21-28-45-60-61
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H331-H373-H410
• GHS警示性声明: P261-P273-P301 + P310-P311-P501
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - N1134

Biochem/physiol Actions
Se-(p-nitrobenzyl)-6-selenoinosine is a selenium containing inosine derivative that may have activities similar to S-(p-nitrobenzyl)-6-thioinosine (NBTI), an inhibitor of adenosine equilibrative transporters.