1-hex-5-enyl-3-methyl-7H-purine-2,6-dione

C12H16N4O2 — CID 54231179

IUPAC1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
SMILESC=CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-3-4-5-6-7-16-11(17)9-10(14-8-13-9)15(2)12(16)18/h3,8H,1,4-7H2,2H3,(H,13,14)
InChIKeyQJJGWLUBJWRHTD-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.78
Rot. Bonds5

About 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione

1-hex-5-enyl-3-methyl-7H-purine-2,6-dione (PubChem CID 54231179) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
PubChem CID54231179
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
SMILESC=CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O
InChIInChI=1S/C12H16N4O2/c1-3-4-5-6-7-16-11(17)9-10(14-8-13-9)15(2)12(16)18/h3,8H,1,4-7H2,2H3,(H,13,14)
InChIKeyQJJGWLUBJWRHTD-UHFFFAOYSA-N
XLogP0.78
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[(Z)-non-6-enyl]-7H-purine-2,6-dione
CID 67585182
1-(3-aminopropyl)-3-methyl-7H-purine-2,6-dione
CID 57349183
3-methyl-1-[9-(oxiran-2-yl)nonyl]-7H-purine-2,6-dione
CID 15486843
hydroxy-[5-(3-methyl-2,6-dioxo-7H-purin-1-yl)pentoxy]-oxophosphanium
CID 67654072
1-(2-hydroxy-2-methylpropyl)-3-methyl-7H-purine-2,6-dione
CID 15297348
1-(2,3-dihydroxybutyl)-3-methyl-7H-purine-2,6-dione
CID 141369369
3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69293354
3-methyl-1-(pentoxymethyl)-7H-purine-2,6-dione
CID 141113475
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
CID 18694216
1-[(4-chlorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 942638
1,3-dimethyl-7H-purine-2,6-dione;molecular iodine
CID 160576225
1-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-methyl-7H-purine-2,6-dione;dihydrochloride
CID 67538552

Frequently Asked Questions

What is the IUPAC name of 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione (CID 54231179) is 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione is C=CCCCCn1c(=O)c2[nH]cnc2n(C)c1=O.
What is the InChIKey of 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione?
The InChIKey is QJJGWLUBJWRHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-3-4-5-6-7-16-11(17)9-10(14-8-13-9)15(2)12(16)18/h3,8H,1,4-7H2,2H3,(H,13,14).
What are the key properties of 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione?
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-enyl-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 54231179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).