disodium [(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate

• ChemBase ID: 102337
• Molecular Formular: C15H22N2Na2O17P2
• Molecular Mass: 610.265442
• Monoisotopic Mass: 610.01890908
• SMILES: c1cn(c(=O)[nH]c1=O)[C@@H]1[C@H]([C@H]([C@@H](O1)COP(=O)([O-])OP(=O)([O-])O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)O.[Na+].[Na+]
• Canonical SMILES: OC[C@@H]1O[C@@H](OP(=O)(OP(=O)(OC[C@@H]2O[C@@H]([C@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)[O-])[O-])[C@H]([C@@H]([C@H]1O)O)O.[Na+].[Na+]
• InChI: InChI=1S/C15H24N2O17P2.2Na/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25;;/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25);;/q;2*+1/p-2/t5-,6-,8-,9-,10+,11-,12-,13-,14-;;/m0../s1
• InChIKey: PKJQEQVCYGYYMM-TWFYOVDNSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2S,3R,4S,5S)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxy}phosphonate
• IUPAC Traditional name: disodium [(2S,3R,4S,5S)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphonato]oxyphosphonate
• Synonyms: UDPG; URIDINE-5'-DIPHOSPHOGLUCOSE DISODIUM SALT

Database IDs

• CAS Number: 117756-22-6
• EC Number: 248-801-6
• PubChem SID: 162088067
• PubChem CID: 56846105

CALCULATED PROPERTIES

• Acid pKa: 1.7326003
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): -9.425037
• LogD (pH = 7.4): -9.745722
• Log P: -4.9966083
• Molar Refractivity: 104.2124 cm^3
• Polarizability: 44.02095 Å^3
• Polar Surface Area: 297.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02101208

Disodium Salt
White crystalline powder
Purity: 98%