3-methyl-7,9-dihydropurine-2,6,8-trione

C6H6N4O3 — CID 11804

IUPAC3-methyl-7,9-dihydropurine-2,6,8-trione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
InChIKeyODCYDGXXCHTFIR-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.76
Rot. Bonds

About 3-methyl-7,9-dihydropurine-2,6,8-trione

3-methyl-7,9-dihydropurine-2,6,8-trione (PubChem CID 11804) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-methyl-7,9-dihydropurine-2,6,8-trione.

Molecular Properties

Compound Name3-methyl-7,9-dihydropurine-2,6,8-trione
PubChem CID11804
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name3-methyl-7,9-dihydropurine-2,6,8-trione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21
InChIInChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)
InChIKeyODCYDGXXCHTFIR-UHFFFAOYSA-N
XLogP-1.76
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,9-dihydropurine-2,6,8-trione?
The IUPAC name of 3-methyl-7,9-dihydropurine-2,6,8-trione (CID 11804) is 3-methyl-7,9-dihydropurine-2,6,8-trione.
What is the SMILES notation for 3-methyl-7,9-dihydropurine-2,6,8-trione?
The canonical SMILES for 3-methyl-7,9-dihydropurine-2,6,8-trione is Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21.
What is the InChIKey of 3-methyl-7,9-dihydropurine-2,6,8-trione?
The InChIKey is ODCYDGXXCHTFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13).
What are the key properties of 3-methyl-7,9-dihydropurine-2,6,8-trione?
3-methyl-7,9-dihydropurine-2,6,8-trione has a molecular weight of 182.14 g/mol, XLogP of -1.76, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,9-dihydropurine-2,6,8-trione is sourced from PubChem (CID 11804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).