9-(2-hydroxyethyl)-6,9-dihydro-1H-purine-6-thione dihydrate

• ChemBase ID: 188360
• Molecular Formular: C7H12N4O3S
• Molecular Mass: 232.26018
• Monoisotopic Mass: 232.06301126
• SMILES: c12c(n(cn1)CCO)nc[nH]c2=S.O.O
• Canonical SMILES: OCCn1cnc2c1nc[nH]c2=S.O.O
• InChI: InChI=1S/C7H8N4OS.2H2O/c12-2-1-11-4-10-5-6(11)8-3-9-7(5)13;;/h3-4,12H,1-2H2,(H,8,9,13);2*1H2
• InChIKey: LGZUNERACIYKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxyethyl)-6,9-dihydro-1H-purine-6-thione dihydrate
• IUPAC Traditional name: 9-(2-hydroxyethyl)-1H-purine-6-thione dihydrate

Database IDs

• PubChem SID: 164244270
• PubChem CID: 44657948

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -0.4951913
• LogD (pH = 7.4): -0.49525344
• Log P: -0.49514326
• Molar Refractivity: 53.9154 cm^3
• Polarizability: 19.438951 Å^3
• Polar Surface Area: 62.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.945367
• H Acceptors: 3

PROPERTIES

Product Information

• Salt Data: 2,5 H2O
• Classification: Derivatives & analogs of Natural Compounds