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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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).