6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

• ChemBase编号: 160928
• 分子式: C8H12N4O5
• 平均质量: 244.20468
• 单一同位素质量: 244.0807695
• SMILES: n1([C@H]2C[C@H]([C@H](O2)CO)O)c(=O)[nH]c(nc1=O)N
• Canonical SMILES: OC[C@H]1O[C@H](C[C@H]1O)n1c(=O)nc([nH]c1=O)N
• InChI: InChI=1S/C8H12N4O5/c9-6-10-7(15)12(8(16)11-6)5-1-3(14)4(2-13)17-5/h3-5,13-14H,1-2H2,(H3,9,10,11,15,16)/t3-,4-,5-/m1/s1
• InChIKey: XCMNLQJDDNSSFQ-UOWFLXDJSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
• IUPAC传统名: 6-amino-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,3,5-triazine-2,4-dione
• 别名: 6-Amino-3-(2-deoxy-β-D-erythro-pentofuranosyl)-1,3,5-triazine-2,4(1H,3H)-dione; 5-Aza-2'-deoxy-6-oxo Cytidine

登记号

• CAS号: 106966-55-6
• PubChem SID: 162255063
• PubChem CID: 71313544

理论计算性质

• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.0764027
• LogD (pH = 7.4): -2.0765579
• Log P: -2.0763998
• 摩尔折射率: 51.7926 cm^3
• 极化性: 20.585735 Å^3
• 极化表面积: 137.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.834449

详细说明

Toronto Research Chemicals - A797050

Used for preparation of azacytosine analogs and derivatives for the treatment of hematol disorders, tumors, and cancers.

参考文献

• Wijermans, P., et al.: J. Clin. Oncol., 18, 956 (2000)
• Kantarjian, H., et al.: Cancer, 106, 1794 (2000)