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

C13H18N4O3 — CID 70388062

IUPAC5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)N=C2N=CN(C)C2(C)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(15-12(17)20)14-8-16(13)3/h8H,4-7H2,1-3H3
InChIKeyPINWJGPOEAKBCA-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.84
Rot. Bonds5

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

5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione (PubChem CID 70388062) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione.

Molecular Properties

Compound Name5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
PubChem CID70388062
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione
SMILESCC(=O)CCCCN1C(=O)N=C2N=CN(C)C2(C)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(15-12(17)20)14-8-16(13)3/h8H,4-7H2,1-3H3
InChIKeyPINWJGPOEAKBCA-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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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The IUPAC name of 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione (CID 70388062) is 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione.
What is the SMILES notation for 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The canonical SMILES for 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione is CC(=O)CCCCN1C(=O)N=C2N=CN(C)C2(C)C1=O.
What is the InChIKey of 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
The InChIKey is PINWJGPOEAKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-11(19)13(2)10(15-12(17)20)14-8-16(13)3/h8H,4-7H2,1-3H3.
What are the key properties of 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione?
5,7-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 5,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione is sourced from PubChem (CID 70388062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).