{[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid sodium

• ChemBase ID: 131345
• Molecular Formular: C15H24N2NaO17P2
• Molecular Mass: 589.291552
• Monoisotopic Mass: 589.04478986
• SMILES: c1cn(c(=O)[nH]c1=O)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)O)O)O.[Na]
• Canonical SMILES: OCC1OC(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)n2ccc(=O)[nH]c2=O)O)O)C(C(C1O)O)O.[Na]
• InChI: InChI=1S/C15H24N2O17P2.Na/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)
• InChIKey: KHHGZQPGMGODIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid sodium
• IUPAC Traditional name: [5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({hydroxy[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl}oxy)phosphinic acid sodium
• Synonyms: Uridine(5′)diphospho(1)-α-D-mannopyranoside; Uridine 5′-diphosphomannose disodium salt

Database IDs

• CAS Number: 108320-88-3
• PubChem SID: 162225623
• PubChem CID: 71308423

CALCULATED PROPERTIES

• Acid pKa: 1.7326003
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -9.414037
• LogD (pH = 7.4): -9.745448
• Log P: -4.9966083
• Molar Refractivity: 106.4558 cm^3
• Polarizability: 44.259937 Å^3
• Polar Surface Area: 291.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C