6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one

C15H24N6O2 — CID 59252603

IUPAC6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCC3)c2n1
InChIInChI=1S/C15H24N6O2/c1-2-3-10-23-14-18-12(16)11-13(19-14)21(15(22)17-11)9-5-8-20-6-4-7-20/h2-10H2,1H3,(H,17,22)(H2,16,18,19)
InChIKeyJHTHUBGPUHOPRM-UHFFFAOYSA-N
MW320.40 g/mol
LogP0.98
Rot. Bonds8

About 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one

6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one (PubChem CID 59252603) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one
PubChem CID59252603
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCC3)c2n1
InChIInChI=1S/C15H24N6O2/c1-2-3-10-23-14-18-12(16)11-13(19-14)21(15(22)17-11)9-5-8-20-6-4-7-20/h2-10H2,1H3,(H,17,22)(H2,16,18,19)
InChIKeyJHTHUBGPUHOPRM-UHFFFAOYSA-N
XLogP0.98
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.98
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 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one (CID 59252603) is 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN3CCC3)c2n1.
What is the InChIKey of 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one?
The InChIKey is JHTHUBGPUHOPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-2-3-10-23-14-18-12(16)11-13(19-14)21(15(22)17-11)9-5-8-20-6-4-7-20/h2-10H2,1H3,(H,17,22)(H2,16,18,19).
What are the key properties of 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one has a molecular weight of 320.40 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[3-(azetidin-1-yl)propyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 59252603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).