3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione

C15H22N4O3 — CID 4938

IUPAC3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChIKeyRBQOQRRFDPXAGN-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.07
Rot. Bonds7

About 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione

3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione (PubChem CID 4938) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
PubChem CID4938
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
InChIInChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
InChIKeyRBQOQRRFDPXAGN-UHFFFAOYSA-N
XLogP1.07
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Proxyphylline
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Enprofylline
CID 1676
Pentifylline
CID 70569
Etofylline
CID 1892
Denbufylline
CID 2984
Acefylline
CID 69550
Etamiphyllin
CID 28329
Isbufylline
CID 65681

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione (CID 4938) is 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C.
What is the InChIKey of 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione?
The InChIKey is RBQOQRRFDPXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3.
What are the key properties of 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione?
3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of 1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-oxohexyl)-7-propylpurine-2,6-dione is sourced from PubChem (CID 4938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).