9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine

C14H22BrN5O2 — CID 23158511

IUPAC9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCBr)c2n1
InChIInChI=1S/C14H22BrN5O2/c1-3-4-9-22-13-18-11(16)10-12(19-13)20(8-6-5-7-15)14(17-10)21-2/h3-9H2,1-2H3,(H2,16,18,19)
InChIKeyGWUSLIGFZUMZHR-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.77
Rot. Bonds9

About 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine

9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine (PubChem CID 23158511) has the molecular formula C14H22BrN5O2 and a molecular weight of 372.27 g/mol. Its IUPAC name is 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine.

Molecular Properties

Compound Name9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
PubChem CID23158511
Molecular FormulaC14H22BrN5O2
Molecular Weight372.27 g/mol
Exact Mass371.10
IUPAC Name9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(CCCCBr)c2n1
InChIInChI=1S/C14H22BrN5O2/c1-3-4-9-22-13-18-11(16)10-12(19-13)20(8-6-5-7-15)14(17-10)21-2/h3-9H2,1-2H3,(H2,16,18,19)
InChIKeyGWUSLIGFZUMZHR-UHFFFAOYSA-N
XLogP2.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine?
The IUPAC name of 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine (CID 23158511) is 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine.
What is the SMILES notation for 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine?
The canonical SMILES for 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine is CCCCOc1nc(N)c2nc(OC)n(CCCCBr)c2n1.
What is the InChIKey of 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine?
The InChIKey is GWUSLIGFZUMZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN5O2/c1-3-4-9-22-13-18-11(16)10-12(19-13)20(8-6-5-7-15)14(17-10)21-2/h3-9H2,1-2H3,(H2,16,18,19).
What are the key properties of 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine?
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine has a molecular weight of 372.27 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine is sourced from PubChem (CID 23158511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).