3-methyl-4,9-dihydropurine-2,6,8-trione

C6H6N4O3 — CID 23617137

IUPAC3-methyl-4,9-dihydropurine-2,6,8-trione
SMILESCN1C(=O)NC(=O)C2=NC(=O)NC21
InChIInChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h3H,1H3,(H,8,12)(H,9,11,13)
InChIKeyMMZXKYHDZDOYOG-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.34
Rot. Bonds

About 3-methyl-4,9-dihydropurine-2,6,8-trione

3-methyl-4,9-dihydropurine-2,6,8-trione (PubChem CID 23617137) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-methyl-4,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-methyl-4,9-dihydropurine-2,6,8-trione
PubChem CID23617137
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name3-methyl-4,9-dihydropurine-2,6,8-trione
SMILESCN1C(=O)NC(=O)C2=NC(=O)NC21
InChIInChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h3H,1H3,(H,8,12)(H,9,11,13)
InChIKeyMMZXKYHDZDOYOG-UHFFFAOYSA-N
XLogP-1.34
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dihydrouric acid
CID 5315130
Dihydro-1h-purine-2,6-dione
CID 20088927
5-Diazohexahydropyrimidine-2,4-dione
CID 381330
d6-Methylguanine
CID 129677008
Uric acid-d3
CID 168433336
lithium 4,9-dihydro-3H-purin-1-ide-2,6,8-trione
CID 73555205
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
5-Diazo-1,3-diazinane-2,4-dione;hydrate
CID 20326442
3,4,8,9-Tetrahydropurine-2,6-dione
CID 68954885
1,2,3,4-Tetrahydropurin-6-one
CID 69438832
5-Imino-1,3-diazinane-2,4-dione
CID 91071412
1-Propyl-3,4-dihydropurine-2,6-dione
CID 141216690

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-methyl-4,9-dihydropurine-2,6,8-trione (CID 23617137) is 3-methyl-4,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-methyl-4,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-methyl-4,9-dihydropurine-2,6,8-trione is CN1C(=O)NC(=O)C2=NC(=O)NC21.
What is the InChIKey of 3-methyl-4,9-dihydropurine-2,6,8-trione?
The InChIKey is MMZXKYHDZDOYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h3H,1H3,(H,8,12)(H,9,11,13).
What are the key properties of 3-methyl-4,9-dihydropurine-2,6,8-trione?
3-methyl-4,9-dihydropurine-2,6,8-trione has a molecular weight of 182.14 g/mol, XLogP of -1.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 23617137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).