3-{6-amino-8-[(2-hydroxyethyl)amino]-3H-purin-3-yl}propan-1-ol

• ChemBase ID: 183079
• Molecular Formular: C10H16N6O2
• Molecular Mass: 252.27304
• Monoisotopic Mass: 252.13347378
• SMILES: c12c(nc(n1)NCCO)n(cnc2N)CCCO
• Canonical SMILES: OCCNc1nc2c(n1)n(CCCO)cnc2N
• InChI: InChI=1S/C10H16N6O2/c11-8-7-9(15-10(14-7)12-2-5-18)16(6-13-8)3-1-4-17/h6,17-18H,1-5,11H2,(H,12,14)
• InChIKey: JNHCCFXBNNYDLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-amino-8-[(2-hydroxyethyl)amino]-3H-purin-3-yl}propan-1-ol
• IUPAC Traditional name: 3-{6-amino-8-[(2-hydroxyethyl)amino]purin-3-yl}propan-1-ol

Database IDs

• PubChem SID: 164238989
• PubChem CID: 1760942

CALCULATED PROPERTIES

• Acid pKa: 13.38868
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4818184
• LogD (pH = 7.4): -1.4760908
• Log P: -1.4760168
• Molar Refractivity: 69.0858 cm^3
• Polarizability: 24.899162 Å^3
• Polar Surface Area: 122.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds