sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonate

• ChemBase编号: 172472
• 分子式: C9H18Cl2N2NaO5PS2
• 平均质量: 423.249151
• 单一同位素质量: 421.96694996
• SMILES: C1CO[P@](=O)(N[C@@H]1SCCS(=O)(=O)[O-])N(CCCl)CCCl.[Na+]
• Canonical SMILES: ClCCN([P@]1(=O)OCC[C@H](N1)SCCS(=O)(=O)[O-])CCCl.[Na+]
• InChI: InChI=1S/C9H19Cl2N2O5PS2.Na/c10-2-4-13(5-3-11)19(14)12-9(1-6-18-19)20-7-8-21(15,16)17;/h9H,1-8H2,(H,12,14)(H,15,16,17);/q;+1/p-1/t9-,19-;/m1./s1
• InChIKey: LHXWPBHSZFEANP-KCPSBDNSSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ^5-oxazaphosphinan-4-yl]sulfanyl}ethane-1-sulfonate
• IUPAC传统名: sodium 2-{[(2R,4R)-2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2λ^5-oxazaphosphinan-4-yl]sulfanyl}ethanesulfonate
• 别名: rel-2-[[(2R,4R)-2-[Bis(2-chloroethyl)amino]tetrahydro-2-oxido-2H-1,3,2-oxazaphosphorin-4-yl]thio]ethanesulfonic Acid Sodium; Mafosfamid Sodium; Z 7557; cis-Mafosfamide Sodium; Mafosfamide Sodium Salt

登记号

• CAS号: 84211-05-2
• PubChem SID: 164228382
• PubChem CID: 71749874

理论计算性质

• Acid pKa: -0.90017563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3189166
• LogD (pH = 7.4): -2.3190322
• Log P: -0.8349709
• 摩尔折射率: 83.7336 cm^3
• 极化性: 34.818455 Å^3
• 极化表面积: 98.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: >145°C (dec.)

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - M110300

A Cyclophosphamide analog which induces apoptosis dose and time dependently in lymphoblastoid cells, with clearly more apoptosis in p53wt cells. Antitumor agent.

参考文献

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• Zhou, B., et al.: Cancer Biol. Ther., 2, S16 (1999)
• Roos, W., et al.: Oncogene, 26, 186 (1999)