disodium tetrahydrate [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate

• ChemBase编号: 102189
• 分子式: C4H16N3Na2O9P
• 平均质量: 327.137841
• 单一同位素质量: 327.0419543
• SMILES: O.O.O.O.[Na+].[Na+].CN(CC(=O)O)C(=N)NP(=O)([O-])[O-]
• Canonical SMILES: OC(=O)CN(C(=N)NP(=O)([O-])[O-])C.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C4H10N3O5P.2Na.4H2O/c1-7(2-3(8)9)4(5)6-13(10,11)12;;;;;;/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12);;;4*1H2/q;2*+1;;;;/p-2
• InChIKey: HUWYWJSJJDCZRQ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium tetrahydrate [1-(carboxymethyl)-1-methylcarbamimidamido]phosphonate
• IUPAC传统名: disodium tetrahydrate 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate; dipotassium tetrahydrate 1-(carboxymethyl)-1-methylcarbamimidamidophosphonate
• 别名: Creatine phosphate disodium salt tetrahydrate; Sodium creatine phosphate dibasic tetrahydrate; Phosphocreatine Disodium Salt; CREATINE PHOSPHATE DISODIUM SALT TETRAHYDRATE

登记号

• CAS号: 922-32-7; 71519-72-7
• EC号: 213-074-6
• MDL号: MFCD00150192
• PubChem SID: 24856872; 162089556
• PubChem CID: 56828180

理论计算性质

• Acid pKa: -1.0991335
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.959083
• LogD (pH = 7.4): -8.043281
• Log P: -2.2505374
• 摩尔折射率: 50.9345 cm^3
• 极化性: 16.054533 Å^3
• 极化表面积: 139.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble0.1 g/mL, clear, colorless

安全信息

• 保存条件: 0°C
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (NT); 98-100%
• 杂质: ≤0.6% free creatine
• 线性分子式: Na2O3PNHC(=NH)N(CH3)CH2COOH · 4H2O

详细说明

MP Biomedicals - 02100520

Disodium Salt
Tetrahydrate
Crystalline
Purity: 98-100%
Substrate for CPK determination. Substantially free of creatine.

Sigma Aldrich - 27920

Other Notes
Substrate for the assay of creatine kinase1