3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C16H25N6O2+ — CID 73328007

IUPAC3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(CC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H25N6O2/c1-9(2)7-21-14(23)12-13(19(6)16(21)24)17-15-20(12)8-11(5)18-22(15)10(3)4/h9-10,12H,7-8H2,1-6H3/q+1
InChIKeyOAXYAVFNHIMVDP-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.79
Rot. Bonds3

About 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73328007) has the molecular formula C16H25N6O2+ and a molecular weight of 333.42 g/mol. Its IUPAC name is 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73328007
Molecular FormulaC16H25N6O2+
Molecular Weight333.42 g/mol
Exact Mass333.20
IUPAC Name3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(CC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C16H25N6O2/c1-9(2)7-21-14(23)12-13(19(6)16(21)24)17-15-20(12)8-11(5)18-22(15)10(3)4/h9-10,12H,7-8H2,1-6H3/q+1
InChIKeyOAXYAVFNHIMVDP-UHFFFAOYSA-N
XLogP0.79
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
7-Ethyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 68345617
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778550
Ethane;3,7,9-trimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 143778578
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
1,7-dimethyl-3-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73096856
3,7,9-Trimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73257871
3,7,9-Trimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73258148
1-Ethyl-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280322
1-(3,3-Dimethyl-2-oxobutyl)-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280323

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73328007) is 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(C(C)C)C2=[N+](C1)C1C(=O)N(CC(C)C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is OAXYAVFNHIMVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O2/c1-9(2)7-21-14(23)12-13(19(6)16(21)24)17-15-20(12)8-11(5)18-22(15)10(3)4/h9-10,12H,7-8H2,1-6H3/q+1.
What are the key properties of 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 333.42 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-(2-methylpropyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73328007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).