({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 133049
• Molecular Formular: C13H26N3O18P3
• Molecular Mass: 605.276123
• Monoisotopic Mass: 605.0424209
• SMILES: c1cn(c(=O)[nH]c1=O)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O.C(C(CO)(CO)N)O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O.OCC(CO)(CO)N
• InChI: InChI=1S/C9H15N2O15P3.C4H11NO3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;5-4(1-6,2-7)3-8/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);6-8H,1-3,5H2/t4-,6-,7-,8-;/m1./s1
• InChIKey: NHMNWWVJZZPKSL-IAIGYFSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid; 2-amino-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: tris buffer; uridine 5'-triphosphoric acid
• Synonyms: UTP; Uridine 5′-triphosphate tris salt; 尿苷-5′-三磷酸酯 三羟甲基氨基甲烷盐

Database IDs

• CAS Number: 108321-53-5
• MDL Number: MFCD00058360
• PubChem SID: 162227326
• PubChem CID: 71308627

CALCULATED PROPERTIES

• Acid pKa: 0.8952817
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -10.059212
• LogD (pH = 7.4): -10.794819
• Log P: -3.382405
• Molar Refractivity: 85.1843 cm^3
• Polarizability: 35.133476 Å^3
• Polar Surface Area: 258.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%
• Type: Type VI
• Shipped in: dry ice

DETAILS

Sigma Aldrich - U6875

Biochem/physiol Actions
P2Y receptor agonist.