{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium

• ChemBase ID: 131341
• Molecular Formular: C12H21N3NaO13P2
• Molecular Mass: 500.244732
• Monoisotopic Mass: 500.04473029
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OCC(CO)O)O)O.[Na]
• Canonical SMILES: OCC(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O)O.[Na]
• InChI: InChI=1S/C12H21N3O13P2.Na/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16;/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)
• InChIKey: YPTUVJJCIZBYDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy})phosphinic acid sodium
• IUPAC Traditional name: cytidine 5'-diphosphoglycerol sodium
• Synonyms: Cytidine 5′-diphosphoglycerol disodium salt

Database IDs

• CAS Number: 102601-56-9
• MDL Number: MFCD00082505
• PubChem SID: 162225619; 24893133
• PubChem CID: 16219179

CALCULATED PROPERTIES

• Acid pKa: 1.863504
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -8.645905
• LogD (pH = 7.4): -9.030567
• Log P: -4.285358
• Molar Refractivity: 93.0277 cm^3
• Polarizability: 37.88947 Å^3
• Polar Surface Area: 251.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ~95%