3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C13H19N6O2+ — CID 167998205

IUPAC3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C13H18N6O2/c1-7(2)5-19-11(20)9-10(17(4)13(19)21)14-12-16-15-8(3)6-18(9)12/h7,9H,5-6H2,1-4H3/p+1
InChIKeyITHBNXHSUWJIFI-UHFFFAOYSA-O
MW291.34 g/mol
LogP-0.34
Rot. Bonds2

About 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167998205) has the molecular formula C13H19N6O2+ and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167998205
Molecular FormulaC13H19N6O2+
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Name3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CC(C)C)C(=O)N(C)C1=N2
InChIInChI=1S/C13H18N6O2/c1-7(2)5-19-11(20)9-10(17(4)13(19)21)14-12-16-15-8(3)6-18(9)12/h7,9H,5-6H2,1-4H3/p+1
InChIKeyITHBNXHSUWJIFI-UHFFFAOYSA-O
XLogP-0.34
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
4-Tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
CID 58245026
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
(4S,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491854
(4S,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491855
(4R,5R)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491856
(4R,5S)-1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 1491857
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
3-Methyl-7-(3-methylbutyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 45022527

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167998205) is 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NNC2=[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)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is ITHBNXHSUWJIFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N6O2/c1-7(2)5-19-11(20)9-10(17(4)13(19)21)14-12-16-15-8(3)6-18(9)12/h7,9H,5-6H2,1-4H3/p+1.
What are the key properties of 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 291.34 g/mol, XLogP of -0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-(2-methylpropyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167998205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).