disodium (2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate

• ChemBase ID: 179400
• Molecular Formular: C9H11N2Na2O9P
• Molecular Mass: 368.144941
• Monoisotopic Mass: 367.99975513
• SMILES: c1c(=O)[nH]c(=O)n(c1)C1O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])CO.[Na+].[Na+]
• Canonical SMILES: OC[C@H]1OC([C@@H]([C@@H]1OP(=O)([O-])[O-])O)n1ccc(=O)[nH]c1=O.[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O9P.2Na/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15;;/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18);;/q;2*+1/p-2/t4-,6-,7-,8?;;/m1../s1
• InChIKey: HJQGLDGSQSMKFD-YVBKPDKPSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3S,4R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• IUPAC Traditional name: disodium (2R,3S,4R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphate
• Synonyms: Uridylic Acid Disodium Salt; 3’-UMP NA; Disodium 3'-UMP; Uridine 3'-Monophosphate Disodium Salt

Database IDs

• CAS Number: 35170-03-7
• PubChem SID: 164235310
• PubChem CID: 71752891

CALCULATED PROPERTIES

• Acid pKa: 0.87477887
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -5.0558267
• LogD (pH = 7.4): -6.3712187
• Log P: -2.538808
• Molar Refractivity: 61.1951 cm^3
• Polarizability: 25.270445 Å^3
• Polar Surface Area: 171.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >215°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: 00C

DETAILS

Toronto Research Chemicals - U830000

A nucleoside used in the synthesis of ribothymidine-3'-phosphate.