sodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 207184
• Molecular Formular: C9H12N2NaO9P
• Molecular Mass: 346.163111
• Monoisotopic Mass: 346.01781089
• SMILES: n1([C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])O)O)O)c(=O)[nH]c(=O)cc1.[Na+]
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C9H13N2O9P.Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1
• InChIKey: WHRWYTJLFJEXDD-IAIGYFSYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: sodium [(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Database IDs

• PubChem SID: 164263094
• PubChem CID: 23676677

CALCULATED PROPERTIES

• Acid pKa: 1.2255025
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.98036
• LogD (pH = 7.4): -6.070781
• Log P: -2.538808
• Molar Refractivity: 62.3168 cm^3
• Polarizability: 25.389782 Å^3
• Polar Surface Area: 168.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Genuine Natural Compounds