3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C14H18N6O3 — CID 18576922

IUPAC3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)C(C)N1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H18N6O3/c1-7-6-19-10-11(17(4)14(23)18(5)12(10)22)15-13(19)20(16-7)8(2)9(3)21/h8H,6H2,1-5H3
InChIKeyQUCSXYBFIBLJOS-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.39
Rot. Bonds2

About 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 18576922) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID18576922
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)C(C)N1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C14H18N6O3/c1-7-6-19-10-11(17(4)14(23)18(5)12(10)22)15-13(19)20(16-7)8(2)9(3)21/h8H,6H2,1-5H3
InChIKeyQUCSXYBFIBLJOS-UHFFFAOYSA-N
XLogP-0.39
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-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

3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525292
7-ethyl-3,9-dimethyl-1-propan-2-yl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16805354
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509725
8-(azepan-1-yl)-1,3-dimethyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3137578
8-(azepan-1-yl)-1,3-dimethyl-7-[(2S)-3-oxobutan-2-yl]purine-2,6-dione
CID 752618
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609772
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610264
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
6-(4-hydroxycyclohexyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 54768601
7-ethyl-1-(2-methoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18593387
1-(3,3-dimethyl-2-oxobutyl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018503

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 18576922) is 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(=O)C(C)N1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is QUCSXYBFIBLJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-7-6-19-10-11(17(4)14(23)18(5)12(10)22)15-13(19)20(16-7)8(2)9(3)21/h8H,6H2,1-5H3.
What are the key properties of 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 318.34 g/mol, XLogP of -0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 18576922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).