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

• ChemBase ID: 134310
• Molecular Formular: C10H16N4O8
• Molecular Mass: 320.25604
• Monoisotopic Mass: 320.09681349
• SMILES: c1nc2c(n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)[nH]c(=O)[nH]c2=O.O.O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)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/t3-,5-,6-,9-;;/m1../s1
• InChIKey: ZCCPXSQIUORWCO-LGVAUZIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3R,4S,5R)-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
• EC Number: 205-679-9
• MDL Number: MFCD00149347
• PubChem SID: 162228587; 24902123
• PubChem CID: 18530347

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%