8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine

C14H20BrN5O2 — CID 23158548

IUPAC8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
SMILESCCCCOc1nc(N)c2nc(Br)n(C3CCCCO3)c2n1
InChIInChI=1S/C14H20BrN5O2/c1-2-3-7-22-14-18-11(16)10-12(19-14)20(13(15)17-10)9-6-4-5-8-21-9/h9H,2-8H2,1H3,(H2,16,18,19)
InChIKeySRABKKHEUKJJDH-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.05
Rot. Bonds5

About 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine

8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine (PubChem CID 23158548) has the molecular formula C14H20BrN5O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine.

Molecular Properties

Compound Name8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
PubChem CID23158548
Molecular FormulaC14H20BrN5O2
Molecular Weight370.25 g/mol
Exact Mass369.08
IUPAC Name8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine
SMILESCCCCOc1nc(N)c2nc(Br)n(C3CCCCO3)c2n1
InChIInChI=1S/C14H20BrN5O2/c1-2-3-7-22-14-18-11(16)10-12(19-14)20(13(15)17-10)9-6-4-5-8-21-9/h9H,2-8H2,1H3,(H2,16,18,19)
InChIKeySRABKKHEUKJJDH-UHFFFAOYSA-N
XLogP3.05
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
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 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine?
The IUPAC name of 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine (CID 23158548) is 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine.
What is the SMILES notation for 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine?
The canonical SMILES for 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine is CCCCOc1nc(N)c2nc(Br)n(C3CCCCO3)c2n1.
What is the InChIKey of 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine?
The InChIKey is SRABKKHEUKJJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O2/c1-2-3-7-22-14-18-11(16)10-12(19-14)20(13(15)17-10)9-6-4-5-8-21-9/h9H,2-8H2,1H3,(H2,16,18,19).
What are the key properties of 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine?
8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine has a molecular weight of 370.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-butoxy-9-(oxan-2-yl)purin-6-amine is sourced from PubChem (CID 23158548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).