1,3,4,9-tetramethylpurine-2,6,8-trione

C9H12N4O3 — CID 67546830

IUPAC1,3,4,9-tetramethylpurine-2,6,8-trione
SMILESCN1C(=O)C2=NC(=O)N(C)C2(C)N(C)C1=O
InChIInChI=1S/C9H12N4O3/c1-9-5(10-7(15)12(9)3)6(14)11(2)8(16)13(9)4/h1-4H3
InChIKeyRZYMKNOLNJDCMT-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.27
Rot. Bonds

About 1,3,4,9-tetramethylpurine-2,6,8-trione

1,3,4,9-tetramethylpurine-2,6,8-trione (PubChem CID 67546830) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1,3,4,9-tetramethylpurine-2,6,8-trione.

Molecular Properties

Compound Name1,3,4,9-tetramethylpurine-2,6,8-trione
PubChem CID67546830
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1,3,4,9-tetramethylpurine-2,6,8-trione
SMILESCN1C(=O)C2=NC(=O)N(C)C2(C)N(C)C1=O
InChIInChI=1S/C9H12N4O3/c1-9-5(10-7(15)12(9)3)6(14)11(2)8(16)13(9)4/h1-4H3
InChIKeyRZYMKNOLNJDCMT-UHFFFAOYSA-N
XLogP-0.27
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,9-tetramethylpurine-2,6,8-trione?
The IUPAC name of 1,3,4,9-tetramethylpurine-2,6,8-trione (CID 67546830) is 1,3,4,9-tetramethylpurine-2,6,8-trione.
What is the SMILES notation for 1,3,4,9-tetramethylpurine-2,6,8-trione?
The canonical SMILES for 1,3,4,9-tetramethylpurine-2,6,8-trione is CN1C(=O)C2=NC(=O)N(C)C2(C)N(C)C1=O.
What is the InChIKey of 1,3,4,9-tetramethylpurine-2,6,8-trione?
The InChIKey is RZYMKNOLNJDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-9-5(10-7(15)12(9)3)6(14)11(2)8(16)13(9)4/h1-4H3.
What are the key properties of 1,3,4,9-tetramethylpurine-2,6,8-trione?
1,3,4,9-tetramethylpurine-2,6,8-trione has a molecular weight of 224.22 g/mol, XLogP of -0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,9-tetramethylpurine-2,6,8-trione is sourced from PubChem (CID 67546830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).