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

• ChemBase ID: 199936
• Molecular Formular: C21H21N5O5S
• Molecular Mass: 455.48694
• Monoisotopic Mass: 455.1263398
• SMILES: n1(c2c(nc1SCc1c3c(ccc1)cccc3)c(=O)[nH]c(n2)N)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(SCc2cccc3c2cccc3)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C21H21N5O5S/c22-20-24-17-14(18(30)25-20)23-21(26(17)19-16(29)15(28)13(8-27)31-19)32-9-11-6-3-5-10-4-1-2-7-12(10)11/h1-7,13,15-16,19,27-29H,8-9H2,(H3,22,24,25,30)/t13-,15-,16-,19-/m1/s1
• InChIKey: HKLWGCLGJDJWAW-NVQRDWNXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255846
• PubChem CID: 16399517

CALCULATED PROPERTIES

• Acid pKa: 10.132389
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.2163901
• LogD (pH = 7.4): 1.2157093
• Log P: 1.2164209
• Molar Refractivity: 117.9653 cm^3
• Polarizability: 46.02507 Å^3
• Polar Surface Area: 155.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds