1,3-dipropylpurin-3-ium-2,6-dione

C11H15N4O2+ — CID 45039100

IUPAC1,3-dipropylpurin-3-ium-2,6-dione
SMILESCCCN1C(=O)C2=NC=NC2=[N+](CCC)C1=O
InChIInChI=1S/C11H15N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3/q+1
InChIKeyYBQRHLDQGNCBPN-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.66
Rot. Bonds4

About 1,3-dipropylpurin-3-ium-2,6-dione

1,3-dipropylpurin-3-ium-2,6-dione (PubChem CID 45039100) has the molecular formula C11H15N4O2+ and a molecular weight of 235.27 g/mol. Its IUPAC name is 1,3-dipropylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dipropylpurin-3-ium-2,6-dione
PubChem CID45039100
Molecular FormulaC11H15N4O2+
Molecular Weight235.27 g/mol
Exact Mass235.12
IUPAC Name1,3-dipropylpurin-3-ium-2,6-dione
SMILESCCCN1C(=O)C2=NC=NC2=[N+](CCC)C1=O
InChIInChI=1S/C11H15N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3/q+1
InChIKeyYBQRHLDQGNCBPN-UHFFFAOYSA-N
XLogP0.66
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.66
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-(2-Methylpropyl)-2-sulfanylidenepurin-6-one
CID 71462358
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
1.3.4-Trimethylxanthin
CID 89710147
Trimethylhypoxanthin
CID 129646145
Dimethylpropylxanthine
CID 129735825
2-Methyl(dimethyl)guanine
CID 129793843
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-Methylpurine-2,6-dione
CID 9942236
1,8-Dipropylpurine-2,6-dione
CID 18936627
1-(2-Oxopropyl)purine-2,6-dione
CID 21663893

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropylpurin-3-ium-2,6-dione?
The IUPAC name of 1,3-dipropylpurin-3-ium-2,6-dione (CID 45039100) is 1,3-dipropylpurin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dipropylpurin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dipropylpurin-3-ium-2,6-dione is CCCN1C(=O)C2=NC=NC2=[N+](CCC)C1=O.
What is the InChIKey of 1,3-dipropylpurin-3-ium-2,6-dione?
The InChIKey is YBQRHLDQGNCBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 1,3-dipropylpurin-3-ium-2,6-dione?
1,3-dipropylpurin-3-ium-2,6-dione has a molecular weight of 235.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropylpurin-3-ium-2,6-dione is sourced from PubChem (CID 45039100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).