3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

C13H18N4O3 — CID 4740

IUPAC3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChIKeyBYPFEZZEUUWMEJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.19
Rot. Bonds5

About 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione (PubChem CID 4740) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
PubChem CID4740
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChIKeyBYPFEZZEUUWMEJ-UHFFFAOYSA-N
XLogP0.19
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.19
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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CID 2519
Theobromine
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Proxyphylline
CID 4977
Paraxanthine
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Propentofylline
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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 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione (CID 4740) is 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The InChIKey is BYPFEZZEUUWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione is sourced from PubChem (CID 4740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).