3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

C9H12N6O2 — CID 82018756

IUPAC3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)NN1
InChIInChI=1S/C9H12N6O2/c1-4-3-15-5-6(10-8(15)13-12-4)14(2)9(17)11-7(5)16/h4,12H,3H2,1-2H3,(H,10,13)(H,11,16,17)
InChIKeyWDGOTMHXGBFXJR-UHFFFAOYSA-N
MW236.23 g/mol
LogP-1.26
Rot. Bonds

About 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione

3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 82018756) has the molecular formula C9H12N6O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID82018756
Molecular FormulaC9H12N6O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Name3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)NN1
InChIInChI=1S/C9H12N6O2/c1-4-3-15-5-6(10-8(15)13-12-4)14(2)9(17)11-7(5)16/h4,12H,3H2,1-2H3,(H,10,13)(H,11,16,17)
InChIKeyWDGOTMHXGBFXJR-UHFFFAOYSA-N
XLogP-1.26
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

(7S)-4,7-dimethyl-7,8-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 840604
1,9-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3163184
(7R)-1,7-dimethyl-9-(4-methylphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 941915
(7S)-9-(4-hydroxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 42589800
(7S)-9-(4-chlorophenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1402504
(9R)-1-methyl-9-phenyl-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
CID 678655
(7S)-9-(4-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 943195
(7R)-9-(3,5-dimethylphenyl)-7-hydroxy-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 945300
(9S)-1-methyl-9-(4-methylphenyl)-6,7,8,9-tetrahydropurino[7,8-a]pyridine-2,4-dione
CID 679576
7-ethyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 40692634
8-(3,5-dimethylpiperidin-1-yl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3157419
8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 7023479

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione (CID 82018756) is 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is CC1Cn2c(nc3c2c(=O)[nH]c(=O)n3C)NN1.
What is the InChIKey of 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is WDGOTMHXGBFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-4-3-15-5-6(10-8(15)13-12-4)14(2)9(17)11-7(5)16/h4,12H,3H2,1-2H3,(H,10,13)(H,11,16,17).
What are the key properties of 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione?
3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 236.23 g/mol, XLogP of -1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-1,2,3,4-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 82018756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).