7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione

C9H8N6O3 — CID 11107684

IUPAC7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione
SMILESCn1c(=O)c2c(nc3[nH]ncc(=O)n32)n(C)c1=O
InChIInChI=1S/C9H8N6O3/c1-13-6-5(7(17)14(2)9(13)18)15-4(16)3-10-12-8(15)11-6/h3H,1-2H3,(H,11,12)
InChIKeyIIABSBCCPLFMJF-UHFFFAOYSA-N
MW248.20 g/mol
LogP-2.03
Rot. Bonds

About 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione

7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione (PubChem CID 11107684) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione.

Molecular Properties

Compound Name7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione
PubChem CID11107684
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione
SMILESCn1c(=O)c2c(nc3[nH]ncc(=O)n32)n(C)c1=O
InChIInChI=1S/C9H8N6O3/c1-13-6-5(7(17)14(2)9(13)18)15-4(16)3-10-12-8(15)11-6/h3H,1-2H3,(H,11,12)
InChIKeyIIABSBCCPLFMJF-UHFFFAOYSA-N
XLogP-2.03
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-ethyl-2,4-dimethylpurino[8,7-b][1,3]thiazole-1,3-dione
CID 121224194
1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
CID 175188043
13,15-dimethyl-1,3,9,11,13,15-hexazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-8,14,16-trione
CID 135513699
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
1,3,11-trimethylpurino[8,7-b]quinazoline-2,4,6-trione
CID 10267450
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
1,3,7-trimethylpurine-2,6-dione
CID 131953138
2,4-dimethyl-8-pentyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 26433791
2,4-dimethyl-7-(4-phenylphenyl)-6H-purino[7,8-a]imidazole-1,3-dione
CID 11545203
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
6-(4-ethylphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4972526

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione?
The IUPAC name of 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione (CID 11107684) is 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione.
What is the SMILES notation for 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione?
The canonical SMILES for 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione is Cn1c(=O)c2c(nc3[nH]ncc(=O)n32)n(C)c1=O.
What is the InChIKey of 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione?
The InChIKey is IIABSBCCPLFMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c1-13-6-5(7(17)14(2)9(13)18)15-4(16)3-10-12-8(15)11-6/h3H,1-2H3,(H,11,12).
What are the key properties of 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione?
7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione has a molecular weight of 248.20 g/mol, XLogP of -2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-1H-purino[8,7-c][1,2,4]triazine-4,6,8-trione is sourced from PubChem (CID 11107684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).