2-(6-amino-8-{[5-({6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}amino)pentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 185999
• Molecular Formular: C25H36N12O8
• Molecular Mass: 632.62894
• Monoisotopic Mass: 632.27790617
• SMILES: n1(c(nc2c1ncnc2N)NCCCCCNc1n(C2C(C(C(O2)CO)O)O)c2c(n1)c(ncn2)N)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(NCCCCCNc2nc3c(n2C2OC(C(C2O)O)CO)ncnc3N)nc2c1ncnc2N
• InChI: InChI=1S/C25H36N12O8/c26-18-12-20(32-8-30-18)36(22-16(42)14(40)10(6-38)44-22)24(34-12)28-4-2-1-3-5-29-25-35-13-19(27)31-9-33-21(13)37(25)23-17(43)15(41)11(7-39)45-23/h8-11,14-17,22-23,38-43H,1-7H2,(H,28,34)(H,29,35)(H2,26,30,32)(H2,27,31,33)
• InChIKey: AKXXEKJWWBGRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-8-{[5-({6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}amino)pentyl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(6-amino-8-{[5-({6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl}amino)pentyl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164241909
• PubChem CID: 4594556

CALCULATED PROPERTIES

• Acid pKa: 12.295252
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -3.1424532
• LogD (pH = 7.4): -3.0192037
• Log P: -3.0175054
• Molar Refractivity: 157.8674 cm^3
• Polarizability: 59.804386 Å^3
• Polar Surface Area: 303.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds