9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione dihydrate

• ChemBase ID: 102849
• Molecular Formular: C10H16N4O8
• Molecular Mass: 320.25604
• Monoisotopic Mass: 320.09681349
• SMILES: O.O.OCC1OC(C(O)C1O)n1cnc2c1[nH]c(=O)[nH]c2=O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(=O)[nH]c2=O.O.O
• InChI: InChI=1S/C10H12N4O6.2H2O/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18;;/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19);2*1H2
• InChIKey: ZCCPXSQIUORWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,6,9-tetrahydro-1H-purine-2,6-dione dihydrate
• IUPAC Traditional name: xanthosine dihydrate
• Synonyms: 9-β-D-Ribofuranosylxanthine; XANTHOSINE DIHYDRATE

Database IDs

• CAS Number: 5968-90-1
• PubChem SID: 162089282
• PubChem CID: 22508218

CALCULATED PROPERTIES

• Acid pKa: 9.026443
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.8064616
• LogD (pH = 7.4): -1.8163598
• Log P: -1.8063322
• Molar Refractivity: 62.2085 cm^3
• Polarizability: 23.752626 Å^3
• Polar Surface Area: 145.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02103294

Crystalline
Dihydrate