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

• ChemBase ID: 193759
• Molecular Formular: C17H18N8O6
• Molecular Mass: 430.37482
• Monoisotopic Mass: 430.13493034
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc([N+](=O)[O-])ccc1)[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/c2cccc(c2)[N+](=O)[O-])nc2c1ncnc2N
• InChI: InChI=1S/C17H18N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-2-1-3-9(4-8)25(29)30/h1-5,7,10,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+/t10-,12-,13-,16-/m1/s1
• InChIKey: PXGWMPANXMXQTA-KFFALWPESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249669
• PubChem CID: 16398177

CALCULATED PROPERTIES

• Acid pKa: 12.448055
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 0.23761524
• LogD (pH = 7.4): 0.35000515
• Log P: 0.36063725
• Molar Refractivity: 108.3153 cm^3
• Polarizability: 39.752487 Å^3
• Polar Surface Area: 209.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds