N-(2-aminoethyl)-2-(4-{2-[4-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)phenyl]acetamido}phenyl)acetamide hydrate

• ChemBase编号: 133660
• 分子式: C28H34N8O7
• 平均质量: 594.61896
• 单一同位素质量: 594.25504547
• SMILES: c1cc(ccc1CC(=O)Nc1ccc(cc1)CC(=O)NCCN)Nc1c2c(ncn1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O.O
• Canonical SMILES: NCCNC(=O)Cc1ccc(cc1)NC(=O)Cc1ccc(cc1)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO.O
• InChI: InChI=1S/C28H32N8O6.H2O/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28;/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35);1H2/t20-,24-,25-,28-;/m1./s1
• InChIKey: KPSYUNGHYKDIMQ-LWOJYUBXSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)-2-(4-{2-[4-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-6-yl}amino)phenyl]acetamido}phenyl)acetamide hydrate
• IUPAC传统名: N-(2-aminoethyl)-2-(4-{2-[4-({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl}amino)phenyl]acetamido}phenyl)acetamide hydrate
• 别名: ADAC; N6-[4-[[[4-[[[(2-Aminoethyl)amino]carbonyl]methyl]-anilino]carbonyl]methyl]phenyl]adenosine hydrate; Adenosine amine congener hydrate

登记号

• CAS号: 96760-69-9(anhydrous)
• MDL号: MFCD11045962
• PubChem SID: 24890507; 162227937
• PubChem CID: 71308695

理论计算性质

• Acid pKa: 12.439678
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -3.4480922
• LogD (pH = 7.4): -2.240856
• Log P: -0.49256402
• 摩尔折射率: 152.5426 cm^3
• 极化性: 58.6043 Å^3
• 极化表面积: 209.77 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 0.1 M acetic acid: soluble12 mM; DMSO: soluble
• 外观: white solid

安全信息

• 保存条件: protect from light
• 联合国危险货物编号: 2811
• 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: rat ... Adora1(29290)

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - A111

Biochem/physiol Actions
Potent aqueous-soluble A1 adenosine receptor agonist.
Caution
Photosensitive