1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione

C12H17N4O2+ — CID 78169135

IUPAC1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione
SMILESCCC(C)C[N+]1=C2N=C(C)N=C2C(=O)N(C)C1=O
InChIInChI=1S/C12H17N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3/q+1
InChIKeyGNYUGOLKTBHJKD-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.91
Rot. Bonds3

About 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione

1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione (PubChem CID 78169135) has the molecular formula C12H17N4O2+ and a molecular weight of 249.29 g/mol. Its IUPAC name is 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione
PubChem CID78169135
Molecular FormulaC12H17N4O2+
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione
SMILESCCC(C)C[N+]1=C2N=C(C)N=C2C(=O)N(C)C1=O
InChIInChI=1S/C12H17N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3/q+1
InChIKeyGNYUGOLKTBHJKD-UHFFFAOYSA-N
XLogP0.91
TPSA65.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.91
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-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
PD-116948;PD116948;Cpx;dpcpx
CID 44483362
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Methoxy-1,4-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 67731388
1-Propylpurine-2,6-dione
CID 70421029
1,8-Dipropylpurine-2,6-dione;hydrochloride
CID 145732778
1,3,4-Trimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 151387480
8-Propyl-1-prop-2-ynylpurine-2,6-dione
CID 176755429
8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
CID 21117180
8-Cyclopentyl-1-propylpurine-2,6-dione
CID 23815461

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione?
The IUPAC name of 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione (CID 78169135) is 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione.
What is the SMILES notation for 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione?
The canonical SMILES for 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione is CCC(C)C[N+]1=C2N=C(C)N=C2C(=O)N(C)C1=O.
What is the InChIKey of 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione?
The InChIKey is GNYUGOLKTBHJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3/q+1.
What are the key properties of 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione?
1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione has a molecular weight of 249.29 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione is sourced from PubChem (CID 78169135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).