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

C15H22N7O3+ — CID 73328027

IUPAC3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C15H21N7O3/c1-10-9-22-11-12(16-14(22)18-17-10)19(2)15(24)21(13(11)23)4-3-20-5-7-25-8-6-20/h11H,3-9H2,1-2H3/p+1
InChIKeyDRGQILBEMCIZGT-UHFFFAOYSA-O
MW348.39 g/mol
LogP-1.66
Rot. Bonds3

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

3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73328027) has the molecular formula C15H22N7O3+ and a molecular weight of 348.39 g/mol. Its IUPAC name is 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73328027
Molecular FormulaC15H22N7O3+
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NNC2=[N+](C1)C1C(=O)N(CCN3CCOCC3)C(=O)N(C)C1=N2
InChIInChI=1S/C15H21N7O3/c1-10-9-22-11-12(16-14(22)18-17-10)19(2)15(24)21(13(11)23)4-3-20-5-7-25-8-6-20/h11H,3-9H2,1-2H3/p+1
InChIKeyDRGQILBEMCIZGT-UHFFFAOYSA-O
XLogP-1.66
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-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

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
3,4,9-Trimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284017
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
7-Butyl-1-(2-ethoxyethyl)-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73327999
3,7,9-Trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
3,4,7,9-Tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329037
3,9-Dimethyl-1,7-bis(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329038
8-hydrazinyl-7-(2-methoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74309265
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74562626
7-(2-methoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74680963
7-(2-ethoxyethyl)-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74681431
7-(2-methoxyethyl)-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 74690526

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73328027) is 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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(CCN3CCOCC3)C(=O)N(C)C1=N2.
What is the InChIKey of 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is DRGQILBEMCIZGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N7O3/c1-10-9-22-11-12(16-14(22)18-17-10)19(2)15(24)21(13(11)23)4-3-20-5-7-25-8-6-20/h11H,3-9H2,1-2H3/p+1.
What are the key properties of 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 348.39 g/mol, XLogP of -1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-(2-morpholin-4-ylethyl)-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73328027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).