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

• ChemBase ID: 198754
• Molecular Formular: C17H17Cl2N5O5S
• Molecular Mass: 474.31838
• Monoisotopic Mass: 473.03274503
• SMILES: n1(c2c(nc1SCc1c(cc(cc1)Cl)Cl)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(SCc2ccc(cc2Cl)Cl)nc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C17H17Cl2N5O5S/c18-7-2-1-6(8(19)3-7)5-30-17-21-10-13(22-16(20)23-14(10)28)24(17)15-12(27)11(26)9(4-25)29-15/h1-3,9,11-12,15,25-27H,4-5H2,(H3,20,22,23,28)/t9-,11-,12-,15-/m1/s1
• InChIKey: DMHWTHGLHWWWJP-SDBHATRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254664
• PubChem CID: 16399243

CALCULATED PROPERTIES

• Acid pKa: 10.132384
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 1.4350064
• LogD (pH = 7.4): 1.4343219
• Log P: 1.4350334
• Molar Refractivity: 111.1247 cm^3
• Polarizability: 42.53966 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