8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione

C16H25N5O2 — CID 3102139

IUPAC8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H25N5O2/c1-3-4-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-5-6-8-10-20/h3-11H2,1-2H3,(H,18,22,23)
InChIKeyKQWXEVUKCXDXTF-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.60
Rot. Bonds4

About 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione

8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione (PubChem CID 3102139) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione
PubChem CID3102139
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H25N5O2/c1-3-4-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-5-6-8-10-20/h3-11H2,1-2H3,(H,18,22,23)
InChIKeyKQWXEVUKCXDXTF-UHFFFAOYSA-N
XLogP1.60
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione (CID 3102139) is 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione is CCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione?
The InChIKey is KQWXEVUKCXDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-3-4-11-21-12-13(19(2)16(23)18-14(12)22)17-15(21)20-9-7-5-6-8-10-20/h3-11H2,1-2H3,(H,18,22,23).
What are the key properties of 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione?
8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione has a molecular weight of 319.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-yl)-7-butyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3102139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).