3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione

C15H23N4O3+ — CID 73066226

IUPAC3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=CN=C2C1C(=O)N(CCCCC(C)=O)C(=O)N2C
InChIInChI=1S/C15H23N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10,12H,4-9H2,1-3H3/q+1
InChIKeyPOGISAMZFLRXFN-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.87
Rot. Bonds7

About 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione

3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 73066226) has the molecular formula C15H23N4O3+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID73066226
Molecular FormulaC15H23N4O3+
Molecular Weight307.37 g/mol
Exact Mass307.18
IUPAC Name3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=CN=C2C1C(=O)N(CCCCC(C)=O)C(=O)N2C
InChIInChI=1S/C15H23N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10,12H,4-9H2,1-3H3/q+1
InChIKeyPOGISAMZFLRXFN-UHFFFAOYSA-N
XLogP0.87
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
1-(5'-Oxohexyl)-dimethylxanthin
CID 129650595
1-(5-Oxohexyl)-3,5-dimethylxanthine
CID 162640077
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
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
1-Hexyl-3,7-dimethyl-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3540737

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione (CID 73066226) is 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione is CCC[N+]1=CN=C2C1C(=O)N(CCCCC(C)=O)C(=O)N2C.
What is the InChIKey of 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is POGISAMZFLRXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10,12H,4-9H2,1-3H3/q+1.
What are the key properties of 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione?
3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 307.37 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-oxohexyl)-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73066226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).