4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide hydrate

• ChemBase编号: 133375
• 分子式: C12H17N5O6
• 平均质量: 327.29328
• 单一同位素质量: 327.11788329
• SMILES: c1c(c2c(ncnc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)N)C(=O)N.O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)C(=O)N.O
• InChI: InChI=1S/C12H15N5O5.H2O/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12;/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16);1H2/t5-,7-,8-,12-;/m1./s1
• InChIKey: QTYUIEDCERYPNJ-CCUUNMJDSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide hydrate
• IUPAC传统名: 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide hydrate
• 别名: 7-Deaza-7-carbamoyladenosine hydrate; Sangivamycin hydrate from Streptomyces rimosus

登记号

• CAS号: 18417-89-5
• MDL号: MFCD00214391
• PubChem SID: 162227652; 24899678
• PubChem CID: 16219974

理论计算性质

• Acid pKa: 12.449252
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.4930182
• LogD (pH = 7.4): -2.4886172
• Log P: -2.4278197
• 摩尔折射率: 74.45 cm^3
• 极化性: 28.303923 Å^3
• 极化表面积: 169.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: UY9355000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 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): 2
• 危险公开号: 26/27/28
• 安全公开号: 36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: 2-8°C

详细说明

Sigma Aldrich - S5895

Biochem/physiol Actions
A cytotoxic purine nucleoside, active against human cytomegalovirus (HCMV); inhibits protein kinase C.