(2R,3R,4S,5R)-2-{6-amino-8-[(E)-2-(quinolin-4-ylmethylidene)hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 201652
• Molecular Formular: C20H20N8O4
• Molecular Mass: 436.424
• Monoisotopic Mass: 436.16075116
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1c2c(ncc1)cccc2)[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(N/N=C/c2ccnc3c2cccc3)nc2c1ncnc2N
• InChI: InChI=1S/C20H20N8O4/c21-17-14-18(24-9-23-17)28(19-16(31)15(30)13(8-29)32-19)20(26-14)27-25-7-10-5-6-22-12-4-2-1-3-11(10)12/h1-7,9,13,15-16,19,29-31H,8H2,(H,26,27)(H2,21,23,24)/b25-7+/t13-,15-,16-,19-/m1/s1
• InChIKey: MXYYYAAHYYMFPZ-IMFQFPMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-{6-amino-8-[(E)-2-(quinolin-4-ylmethylidene)hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-{6-amino-8-[(E)-2-(quinolin-4-ylmethylidene)hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164257562
• PubChem CID: 16399896

CALCULATED PROPERTIES

• Acid pKa: 12.450214
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.36961517
• LogD (pH = 7.4): 0.5521754
• Log P: 0.57830775
• Molar Refractivity: 114.9119 cm^3
• Polarizability: 44.307022 Å^3
• Polar Surface Area: 176.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds