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

C13H18N4O3 — CID 162640077

IUPAC3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)N(C)C2=NC=NC2(C)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8H,4-7H2,1-3H3
InChIKeyHZOAMDHFIQUKFD-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.84
Rot. Bonds5

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

3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione (PubChem CID 162640077) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione
PubChem CID162640077
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)N(C)C2=NC=NC2(C)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8H,4-7H2,1-3H3
InChIKeyHZOAMDHFIQUKFD-UHFFFAOYSA-N
XLogP0.84
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5'-Oxohexyl)-dimethylxanthin
CID 129650595
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
CID 16219830
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
5,7-Dimethyl-1-(5-oxohexyl)purine-2,6-dione
CID 70388062
8-Deuterio-1-(4,4-dideuterio-5-oxohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 126502264
5-Methyl-1-(5-oxohexyl)-7-(2-oxopropyl)purine-2,6-dione
CID 140338280
5-Hexanoyl-1,3-dimethylpurine-2,6-dione
CID 22402187
BL-191;PTX;Oxpentifylline
CID 71627811
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 71650871
Albert 285; HOE 285; HWA 285; Hextol; Karsivan; Propentofylline
CID 73066226
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
Cervilane
CID 76844972

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The IUPAC name of 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione (CID 162640077) is 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione.
What is the SMILES notation for 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The canonical SMILES for 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione is CC(=O)CCCCN1C(=O)N(C)C2=NC=NC2(C)C1=O.
What is the InChIKey of 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The InChIKey is HZOAMDHFIQUKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(14-8-15-13)16(3)12(17)20/h8H,4-7H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(5-oxohexyl)purine-2,6-dione is sourced from PubChem (CID 162640077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).