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

• ChemBase ID: 186077
• Molecular Formular: C23H32N12O8
• Molecular Mass: 604.57578
• Monoisotopic Mass: 604.24660604
• SMILES: n1(c(nc2c1ncnc2N)NCCCNc1n(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(NCCCNc2nc3c(n2C2OC(C(C2O)O)CO)ncnc3N)nc2c1ncnc2N
• InChI: InChI=1S/C23H32N12O8/c24-16-10-18(30-6-28-16)34(20-14(40)12(38)8(4-36)42-20)22(32-10)26-2-1-3-27-23-33-11-17(25)29-7-31-19(11)35(23)21-15(41)13(39)9(5-37)43-21/h6-9,12-15,20-21,36-41H,1-5H2,(H,26,32)(H,27,33)(H2,24,28,30)(H2,25,29,31)
• InChIKey: IWOHJJKXVDIUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241987
• PubChem CID: 3739916

CALCULATED PROPERTIES

• Acid pKa: 12.295252
• H Acceptors: 18
• H Donor: 10
• LogD (pH = 5.5): -4.104386
• LogD (pH = 7.4): -3.9811351
• Log P: -3.9794366
• Molar Refractivity: 148.6218 cm^3
• Polarizability: 56.165577 Å^3
• Polar Surface Area: 303.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds