(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

• ChemBase ID: 5349
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(c2c(ncn1)n(cn2)[C@H](CCCCCC)[C@@H](O)C)N
• Canonical SMILES: CCCCCC[C@@H](n1cnc2c1ncnc2N)[C@@H](O)C
• InChI: InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
• InChIKey: IOSAAWHGJUZBOG-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol
• IUPAC Traditional name: (2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol
• Synonyms: (2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

Database IDs

• PubChem SID: 99444182; 160968778
• PubChem CID: 149790

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.809135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9410673
• LogD (pH = 7.4): 2.1333387
• Log P: 2.1365085
• Molar Refractivity: 79.5539 cm^3
• Polarizability: 30.452444 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.1
• LOG S: -2.8
• Solubility (Water): 4.40e-01 g/l

DETAILS

DrugBank - DB07711

Drug information: experimental