7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C17H24N6O3 — CID 16610387

IUPAC7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3CCOCC)n(C)c1=O
InChIInChI=1S/C17H24N6O3/c1-5-7-8-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)9-10-26-6-2/h5,7H,6,8-11H2,1-4H3/b7-5+
InChIKeyYGEZAOILXWSABP-FNORWQNLSA-N
MW360.42 g/mol
LogP0.71
Rot. Bonds6

About 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610387) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610387
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3CCOCC)n(C)c1=O
InChIInChI=1S/C17H24N6O3/c1-5-7-8-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)9-10-26-6-2/h5,7H,6,8-11H2,1-4H3/b7-5+
InChIKeyYGEZAOILXWSABP-FNORWQNLSA-N
XLogP0.71
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615123
1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610003
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
1-(2-methoxyethyl)-3,9-dimethyl-7-[(E)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610242
7-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615109
7-[(E)-but-2-enyl]-3-tert-butyl-1-ethyl-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018517
1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16623635
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668
2,6-bis(but-2-enyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 71964028
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
3,9-dimethyl-7-[(4-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525337
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614363

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610387) is 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/Cn1c(=O)c2c(nc3n2CC(C)=NN3CCOCC)n(C)c1=O.
What is the InChIKey of 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is YGEZAOILXWSABP-FNORWQNLSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-5-7-8-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)9-10-26-6-2/h5,7H,6,8-11H2,1-4H3/b7-5+.
What are the key properties of 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 360.42 g/mol, XLogP of 0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).