(2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase编号: 133330
• 分子式: C10H12ClN5O4
• 平均质量: 301.68638
• 单一同位素质量: 301.05778157
• SMILES: c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)N
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N
• InChI: InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
• InChIKey: BIXYYZIIJIXVFW-UUOKFMHZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC传统名: 2-chloroadenosine
• 别名: 2-氯腺嘌呤核苷; 2-氯腺苷; 2-Chloroadenosine; 2-CADO; 2-Chloroadenosine

登记号

• CAS号: 146-77-0
• EC号: 205-678-3
• MDL号: MFCD00005734
• Beilstein号: 43957
• PubChem SID: 162227607; 24277688
• PubChem CID: 8974

理论计算性质

• Acid pKa: 12.454001
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.1824207
• LogD (pH = 7.4): -1.1824174
• Log P: -1.1824136
• 摩尔折射率: 68.6942 cm^3
• 极化性: 26.629189 Å^3
• 极化表面积: 139.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... ADORA1(134), ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora3(25370)

产品相关信息

• 纯度: 95+%

详细说明

Sigma Aldrich - C5134

Biochem/physiol Actions
Selective A1 adenosine receptor agonist.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C5134.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.