disodium 2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}(2H5)pentanedioate

• ChemBase编号: 176255
• 分子式: C20H19N5Na2O6
• 平均质量: 471.3743
• 单一同位素质量: 471.11307192
• SMILES: c1(nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-])N.[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)CCC(C(=O)[O-])NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N.[Na+].[Na+]
• InChI: InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2
• InChIKey: NYDXNILOWQXUOF-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}(^2H₅)pentanedioate
• IUPAC传统名: disodium 2-{[4-(2-{2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}(^2H₅)pentanedioate
• 别名: N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Sodium Salt; N-[4-[(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid-d5 Disodium; Alimta-d5; LY 231514-d5; LY 231514-d5 Disodium; Pemetrexed-d5 Sodium; Rolazar-d5; Tifolar-d5; Pemetrexed-d5 Disodium Salt

登记号

• PubChem SID: 164232165
• PubChem CID: 71751478

理论计算性质

• Acid pKa: 3.3411286
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.0354757
• LogD (pH = 7.4): -5.0479527
• Log P: 1.4881234
• 摩尔折射率: 131.1238 cm^3
• 极化性: 40.18908 Å^3
• 极化表面积: 192.63 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: Methanol; Water
• 外观: Pale Yellow Solid
• 熔点: > 220°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P219502

Multitargeted antifolate; inhibits thymidylate synthase as well as other folate dependent enzymes. Antineoplastic.

参考文献

• McDonald, A.C., et al.: Clin. Cancer Res., 4, 605 (1998)
• John, W., et al.: Cancer, 88, 1807 (1998)
• Miller, K.D., et al.: Ann. Oncol., 11, 101 (1998)