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

C15H22N4O3 — CID 4938

💊View drug profile → propentofylline
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

Caffeine
CID 2519
Theobromine
CID 5429
Paraxanthine
CID 4687
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
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).