1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

C16H25N4O3+ — CID 73447058

IUPAC1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCCCCN1C(=O)C2C(=NC=[N+]2CC(C)=O)N(CCCC)C1=O
InChIInChI=1S/C16H25N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11,13H,4-10H2,1-3H3/q+1
InChIKeyCQGSAWSZXJFOKR-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.26
Rot. Bonds8

About 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione

1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73447058) has the molecular formula C16H25N4O3+ and a molecular weight of 321.40 g/mol. Its IUPAC name is 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
PubChem CID73447058
Molecular FormulaC16H25N4O3+
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
SMILESCCCCN1C(=O)C2C(=NC=[N+]2CC(C)=O)N(CCCC)C1=O
InChIInChI=1S/C16H25N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11,13H,4-10H2,1-3H3/q+1
InChIKeyCQGSAWSZXJFOKR-UHFFFAOYSA-N
XLogP1.26
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione
CID 78180831
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 73193745
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73415422
1-[10-hydroxy-11-(octylamino)undecyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 78187034
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
7-(2-chloroethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 71651024
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
1,3-dibutyl-2,4,6-trioxo-1,3-diazinane-5-carboximidamide
CID 91933455
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
7-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156907868

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione (CID 73447058) is 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is CCCCN1C(=O)C2C(=NC=[N+]2CC(C)=O)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is CQGSAWSZXJFOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11,13H,4-10H2,1-3H3/q+1.
What are the key properties of 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione?
1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 321.40 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(2-oxopropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73447058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).