8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione

C13H18N4O3 — CID 150005641

IUPAC8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione
SMILESCC(=O)CCCCCC1(C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H18N4O3/c1-8(18)6-4-3-5-7-13(2)16-9-10(17-13)14-12(20)15-11(9)19/h3-7H2,1-2H3,(H2,14,15,17,19,20)
InChIKeyDCFITHDAGKAMTG-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.43
Rot. Bonds6

About 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione

8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione (PubChem CID 150005641) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione
PubChem CID150005641
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione
SMILESCC(=O)CCCCCC1(C)N=c2[nH]c(=O)[nH]c(=O)c2=N1
InChIInChI=1S/C13H18N4O3/c1-8(18)6-4-3-5-7-13(2)16-9-10(17-13)14-12(20)15-11(9)19/h3-7H2,1-2H3,(H2,14,15,17,19,20)
InChIKeyDCFITHDAGKAMTG-UHFFFAOYSA-N
XLogP-0.43
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,8-dipropyl-3H-purine-2,6-dione
CID 149750842
8,8-dibutyl-3H-purine-2,6-dione
CID 151980833
4-Butyl-3,9-dihydropurine-2,6,8-trione
CID 175402081

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione?
The IUPAC name of 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione (CID 150005641) is 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione?
The canonical SMILES for 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione is CC(=O)CCCCCC1(C)N=c2[nH]c(=O)[nH]c(=O)c2=N1.
What is the InChIKey of 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione?
The InChIKey is DCFITHDAGKAMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(18)6-4-3-5-7-13(2)16-9-10(17-13)14-12(20)15-11(9)19/h3-7H2,1-2H3,(H2,14,15,17,19,20).
What are the key properties of 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione?
8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione has a molecular weight of 278.31 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-(6-oxoheptyl)-3H-purine-2,6-dione is sourced from PubChem (CID 150005641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).