2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(heptylamino)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 183332
• Molecular Formular: C17H28N6O5
• Molecular Mass: 396.44142
• Monoisotopic Mass: 396.21211803
• SMILES: n1(c2c(nc1NCCCCCCC)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: CCCCCCCNc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)nc([nH]c2=O)N
• InChI: InChI=1S/C17H28N6O5/c1-2-3-4-5-6-7-19-17-20-10-13(21-16(18)22-14(10)27)23(17)15-12(26)11(25)9(8-24)28-15/h9,11-12,15,24-26H,2-8H2,1H3,(H,19,20)(H3,18,21,22,27)/t9-,11-,12-,15-/m1/s1
• InChIKey: VIXZYDSYQIRJMT-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(heptylamino)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(heptylamino)-1H-purin-6-one

Database IDs

• PubChem SID: 164239242
• PubChem CID: 16395675

CALCULATED PROPERTIES

• Acid pKa: 10.162566
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 0.10825769
• LogD (pH = 7.4): 0.107753694
• Log P: 0.10841495
• Molar Refractivity: 101.9648 cm^3
• Polarizability: 38.19331 Å^3
• Polar Surface Area: 167.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds