6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid hydrochloride

• ChemBase编号: 103059
• 分子式: C17H27ClN8O5
• 平均质量: 458.89988
• 单一同位素质量: 458.17929368
• SMILES: Cl.CN(CCC(N)CC(=O)NC1C=CC(OC1C(=O)O)n1ccc(N)nc1=O)C(=N)N
• Canonical SMILES: NC(CC(=O)NC1C=CC(OC1C(=O)O)n1ccc(nc1=O)N)CCN(C(=N)N)C.Cl
• InChI: InChI=1S/C17H26N8O5.ClH/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29;/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29);1H
• InChIKey: YQXYQOXRCNEATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-[3-amino-5-(1-methylcarbamimidamido)pentanamido]-3,6-dihydro-2H-pyran-2-carboxylic acid hydrochloride
• IUPAC传统名: blasticidin-S hydrochloride
• 别名: BLA-S; Cytovirin; Blasticidine S hydrochloride; 4-[[3-Amino-5-[(aminoiminomethyl)-1-oxopentyl]amino]-1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,2,3,4-tetradeoxy-b-D-erythro-hex-2-enopyranuronic acid; BLASTICIDIN S HYDROCHLORIDE

登记号

• CAS号: 2079-00-7
• PubChem SID: 162091211
• PubChem CID: 356629

理论计算性质

• Acid pKa: 3.3347886
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -7.4451404
• LogD (pH = 7.4): -5.8880167
• Log P: -4.7077003
• 摩尔折射率: 116.4234 cm^3
• 极化性: 40.315628 Å^3
• 极化表面积: 213.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 235-236°C

安全信息

• 保存条件: 2-8°C
• RTECS编号: EC4900000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2XE
• 危险公开号: R:28
• 安全公开号: S:45-24/25-36/37
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

详细说明

MP Biomedicals - 02150477

From Streptomyces griseochromogenes
Hydrochloride
m.p. 235-236°C
General antimicrobial Potent and fast-acting selection agent for establishing stable cell lines.

参考文献

• V. Suaminathan, et al., Crystal and molecular structure: Biochim. Biophys. Acta, 655: 335, (1981).