8-bromo-9-butan-2-ylpurin-6-amine

C9H12BrN5 — CID 44572295

IUPAC8-bromo-9-butan-2-ylpurin-6-amine
SMILESCCC(C)n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C9H12BrN5/c1-3-5(2)15-8-6(14-9(15)10)7(11)12-4-13-8/h4-5H,3H2,1-2H3,(H2,11,12,13)
InChIKeyHDNHXVSBLXMYPH-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.14
Rot. Bonds2

About 8-bromo-9-butan-2-ylpurin-6-amine

8-bromo-9-butan-2-ylpurin-6-amine (PubChem CID 44572295) has the molecular formula C9H12BrN5 and a molecular weight of 270.13 g/mol. Its IUPAC name is 8-bromo-9-butan-2-ylpurin-6-amine.

Molecular Properties

Compound Name8-bromo-9-butan-2-ylpurin-6-amine
PubChem CID44572295
Molecular FormulaC9H12BrN5
Molecular Weight270.13 g/mol
Exact Mass269.03
IUPAC Name8-bromo-9-butan-2-ylpurin-6-amine
SMILESCCC(C)n1c(Br)nc2c(N)ncnc21
InChIInChI=1S/C9H12BrN5/c1-3-5(2)15-8-6(14-9(15)10)7(11)12-4-13-8/h4-5H,3H2,1-2H3,(H2,11,12,13)
InChIKeyHDNHXVSBLXMYPH-UHFFFAOYSA-N
XLogP2.14
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-butan-2-ylpurin-6-amine?
The IUPAC name of 8-bromo-9-butan-2-ylpurin-6-amine (CID 44572295) is 8-bromo-9-butan-2-ylpurin-6-amine.
What is the SMILES notation for 8-bromo-9-butan-2-ylpurin-6-amine?
The canonical SMILES for 8-bromo-9-butan-2-ylpurin-6-amine is CCC(C)n1c(Br)nc2c(N)ncnc21.
What is the InChIKey of 8-bromo-9-butan-2-ylpurin-6-amine?
The InChIKey is HDNHXVSBLXMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5/c1-3-5(2)15-8-6(14-9(15)10)7(11)12-4-13-8/h4-5H,3H2,1-2H3,(H2,11,12,13).
What are the key properties of 8-bromo-9-butan-2-ylpurin-6-amine?
8-bromo-9-butan-2-ylpurin-6-amine has a molecular weight of 270.13 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-butan-2-ylpurin-6-amine is sourced from PubChem (CID 44572295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).