9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine

C17H22N6O — CID 155535873

IUPAC9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine
SMILESCCCCOc1nc(N)c2nc(NC)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H22N6O/c1-3-4-10-24-17-21-14(18)13-15(22-17)23(16(19-2)20-13)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyIJOGHMWKQQWGLD-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.68
Rot. Bonds7

About 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine

9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine (PubChem CID 155535873) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine.

Molecular Properties

Compound Name9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine
PubChem CID155535873
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine
SMILESCCCCOc1nc(N)c2nc(NC)n(Cc3ccccc3)c2n1
InChIInChI=1S/C17H22N6O/c1-3-4-10-24-17-21-14(18)13-15(22-17)23(16(19-2)20-13)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyIJOGHMWKQQWGLD-UHFFFAOYSA-N
XLogP2.68
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine?
The IUPAC name of 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine (CID 155535873) is 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine.
What is the SMILES notation for 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine?
The canonical SMILES for 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine is CCCCOc1nc(N)c2nc(NC)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine?
The InChIKey is IJOGHMWKQQWGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-3-4-10-24-17-21-14(18)13-15(22-17)23(16(19-2)20-13)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,20)(H2,18,21,22).
What are the key properties of 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine?
9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine has a molecular weight of 326.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butoxy-8-N-methylpurine-6,8-diamine is sourced from PubChem (CID 155535873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).