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

C17H27N6O2+ — CID 73393967

IUPAC3,9-dimethyl-7-(3-methylbutyl)-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(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H27N6O2/c1-10(2)7-8-21-15(24)13-14(20(6)17(21)25)18-16-22(13)9-12(5)19-23(16)11(3)4/h10-11,13H,7-9H2,1-6H3/q+1
InChIKeyKTPXXIWTESKKHY-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.18
Rot. Bonds4

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

3,9-dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73393967) has the molecular formula C17H27N6O2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 3,9-dimethyl-7-(3-methylbutyl)-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-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73393967
Molecular FormulaC17H27N6O2+
Molecular Weight347.44 g/mol
Exact Mass347.22
IUPAC Name3,9-dimethyl-7-(3-methylbutyl)-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(CCC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C17H27N6O2/c1-10(2)7-8-21-15(24)13-14(20(6)17(21)25)18-16-22(13)9-12(5)19-23(16)11(3)4/h10-11,13H,7-9H2,1-6H3/q+1
InChIKeyKTPXXIWTESKKHY-UHFFFAOYSA-N
XLogP1.18
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-Tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 58244996
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527
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
1-(3,3-Dimethyl-2-oxobutyl)-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326777
3,4,7,9-Tetramethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326778
3-Tert-butyl-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326805
3-Tert-butyl-7,9-dimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326806

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-(3-methylbutyl)-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-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73393967) is 3,9-dimethyl-7-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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(CCC(C)C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,9-dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is KTPXXIWTESKKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O2/c1-10(2)7-8-21-15(24)13-14(20(6)17(21)25)18-16-22(13)9-12(5)19-23(16)11(3)4/h10-11,13H,7-9H2,1-6H3/q+1.
What are the key properties of 3,9-dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 347.44 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-(3-methylbutyl)-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73393967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).