7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C12H17N6O2+ — CID 167999614

IUPAC7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2C(C)C(C)=NN3)N(C)C1=O
InChIInChI=1S/C12H16N6O2/c1-5-17-10(19)8-9(16(4)12(17)20)13-11-15-14-6(2)7(3)18(8)11/h7-8H,5H2,1-4H3/p+1
InChIKeyGAYMRILAGBCYAG-UHFFFAOYSA-O
MW277.31 g/mol
LogP-0.58
Rot. Bonds1

About 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999614) has the molecular formula C12H17N6O2+ and a molecular weight of 277.31 g/mol. Its IUPAC name is 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999614
Molecular FormulaC12H17N6O2+
Molecular Weight277.31 g/mol
Exact Mass277.14
IUPAC Name7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCN1C(=O)C2C(=NC3=[N+]2C(C)C(C)=NN3)N(C)C1=O
InChIInChI=1S/C12H16N6O2/c1-5-17-10(19)8-9(16(4)12(17)20)13-11-15-14-6(2)7(3)18(8)11/h7-8H,5H2,1-4H3/p+1
InChIKeyGAYMRILAGBCYAG-UHFFFAOYSA-O
XLogP-0.58
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
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
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
(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
8-Ethyl-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 72738040

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999614) is 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCN1C(=O)C2C(=NC3=[N+]2C(C)C(C)=NN3)N(C)C1=O.
What is the InChIKey of 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is GAYMRILAGBCYAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O2/c1-5-17-10(19)8-9(16(4)12(17)20)13-11-15-14-6(2)7(3)18(8)11/h7-8H,5H2,1-4H3/p+1.
What are the key properties of 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 277.31 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,4,9-trimethyl-4,5a-dihydro-1H-purino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).