calcium (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-13C5)pentanedioate

• ChemBase编号: 135640
• 分子式: C19H17CaN7O6
• 平均质量: 484.42285419
• 单一同位素质量: 484.10339647
• SMILES: c1cc(ccc1C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)[O-])[13C](=O)[O-])NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
• Canonical SMILES: [O-][13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
• InChI: InChI=1S/C19H19N7O6.Ca/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+2/p-2/t12-;/m0./s1/i5+1,6+1,12+1,13+1,18+1
• InChIKey: KRPUUUJWTZKSOK-UEWWCEIMSA-L

名称和登记号

名称

• IUPAC标准名: calcium (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-^1^3C₅)pentanedioate
• IUPAC传统名: calcium (2S)-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-^1^3C₅)pentanedioate
• 别名: Folinic acid-13C5 (glutamyl-13C5) 钙盐 水合物; 亚叶酸钙-谷氨酰基-13C5; Calcium folinate-(glutamyl-13C5)

登记号

• PubChem SID: 162229913
• PubChem CID: 71309351

理论计算性质

• Acid pKa: 3.37532
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -4.4567833
• LogD (pH = 7.4): -7.4446125
• Log P: -1.2033796
• 摩尔折射率: 133.1188 cm^3
• 极化性: 40.040623 Å^3
• 极化表面积: 214.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 德国WGK号: 3
• GHS警示词: Warning
• GHS危险品标识: GHS07
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 安全公开号: 26
• GHS危险声明: H315-H319-H335

产品相关信息

• Mol. Weight: mol wt 516.42 by atom % calculation ((Anh))
• 同位素纯度: 99 atom % 13C
• 纯度: 97% (CP)
• Empirical Formula (Hill Notation): 13C5C15H21CaN7O7 · xH2O

详细说明

Sigma Aldrich - 665991

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.