9-[(2R)-1-bromooctan-2-yl]purin-6-amine

C13H20BrN5 — CID 10042030

IUPAC9-[(2R)-1-bromooctan-2-yl]purin-6-amine
SMILESCCCCCC[C@H](CBr)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H20BrN5/c1-2-3-4-5-6-10(7-14)19-9-18-11-12(15)16-8-17-13(11)19/h8-10H,2-7H2,1H3,(H2,15,16,17)/t10-/m1/s1
InChIKeyGENISLGGIWRJOM-SNVBAGLBSA-N
MW326.24 g/mol
LogP3.31
Rot. Bonds7

About 9-[(2R)-1-bromooctan-2-yl]purin-6-amine

9-[(2R)-1-bromooctan-2-yl]purin-6-amine (PubChem CID 10042030) has the molecular formula C13H20BrN5 and a molecular weight of 326.24 g/mol. Its IUPAC name is 9-[(2R)-1-bromooctan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-1-bromooctan-2-yl]purin-6-amine
PubChem CID10042030
Molecular FormulaC13H20BrN5
Molecular Weight326.24 g/mol
Exact Mass325.09
IUPAC Name9-[(2R)-1-bromooctan-2-yl]purin-6-amine
SMILESCCCCCC[C@H](CBr)n1cnc2c(N)ncnc21
InChIInChI=1S/C13H20BrN5/c1-2-3-4-5-6-10(7-14)19-9-18-11-12(15)16-8-17-13(11)19/h8-10H,2-7H2,1H3,(H2,15,16,17)/t10-/m1/s1
InChIKeyGENISLGGIWRJOM-SNVBAGLBSA-N
XLogP3.31
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2R)-1-bromooctan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R)-1-bromooctan-2-yl]purin-6-amine (CID 10042030) is 9-[(2R)-1-bromooctan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-1-bromooctan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R)-1-bromooctan-2-yl]purin-6-amine is CCCCCC[C@H](CBr)n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(2R)-1-bromooctan-2-yl]purin-6-amine?
The InChIKey is GENISLGGIWRJOM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20BrN5/c1-2-3-4-5-6-10(7-14)19-9-18-11-12(15)16-8-17-13(11)19/h8-10H,2-7H2,1H3,(H2,15,16,17)/t10-/m1/s1.
What are the key properties of 9-[(2R)-1-bromooctan-2-yl]purin-6-amine?
9-[(2R)-1-bromooctan-2-yl]purin-6-amine has a molecular weight of 326.24 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-1-bromooctan-2-yl]purin-6-amine is sourced from PubChem (CID 10042030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).