trisodium 6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate

• ChemBase ID: 103575
• Molecular Formular: C15H19N2Na3O18P2
• Molecular Mass: 646.230792
• Monoisotopic Mass: 645.98011788
• SMILES: [Na+].[Na+].[Na+].OC1C(O)C(OC(C1O)C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1O)n1ccc(=O)[nH]c1=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OC2OC(C(=O)[O-])C(C(C2O)O)O)[O-])[O-])OC(C1O)n1ccc(=O)[nH]c1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C15H22N2O18P2.3Na/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25;;;/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26);;;/q;3*+1/p-3
• InChIKey: XXXUNWUNTOMVIG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 6-{[({[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}-3,4,5-trihydroxyoxane-2-carboxylate
• IUPAC Traditional name: tripotassium 6-[({[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• Synonyms: UDP-GlcA; UDPGA; Uridine-diphosphate-glucuronic acid trisodium salt; Uridine[5']diphospho[1]-α-D-glucopyranosuronic acid trisodium salt; URIDINE-5'-DIPHOSPHO-GLUCURONIC ACID

Database IDs

• CAS Number: 63700-19-6
• PubChem SID: 162090405
• PubChem CID: 44134988

CALCULATED PROPERTIES

• Acid pKa: 1.716401
• H Acceptors: 15
• H Donor: 6
• LogD (pH = 5.5): -11.300467
• LogD (pH = 7.4): -12.853949
• Log P: -4.6763334
• Molar Refractivity: 114.9169 cm^3
• Polarizability: 43.966633 Å^3
• Polar Surface Area: 317.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02152182

Trisodium Salt
White amorphous powder
Purity: 98-100%