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

• ChemBase ID: 295511
• Molecular Formular: C9H11N2Na2O9P
• Molecular Mass: 368.144941
• Monoisotopic Mass: 367.99975513
• SMILES: [Na+].[Na+].[O-]P(=O)([O-])OC[C@H]1O[C@@H](n2c(=O)[nH]c(=O)cc2)[C@@H](O)[C@@H]1O
• Canonical SMILES: O[C@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H13N2O9P.2Na/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;2*+1/p-2/t4-,6-,7+,8-;;/m1../s1
• InChIKey: KURVIXMFFSNONZ-WAJQJQIOSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,3S,4S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,3S,4S,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: 5'-Uridylic acid disodium salt; Uridine-5'-monophosphate disodium salt; 尿苷磷酸二钠盐

Database IDs

• CAS Number: 3387-36-8
• EC Number: 222-211-9
• MDL Number: MFCD00006525
• Beilstein Number: 3582885
• PubChem SID: 180681042
• PubChem CID: 18816

CALCULATED PROPERTIES

• Acid pKa: 1.2255025
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.98036
• LogD (pH = 7.4): -6.070781
• 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

• Melting Point: ca 209°C dec.

Safety Information

• RTECS: YU7975000
• TSCA Listed: 否

Product Information

• Purity: 99%