9-acetyl-1,3-dimethylpurine-2,6-dione

C9H10N4O3 — CID 91727362

IUPAC9-acetyl-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)n1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C9H10N4O3/c1-5(14)13-4-10-6-7(13)11(2)9(16)12(3)8(6)15/h4H,1-3H3
InChIKeyMKBBGDXHZHIMLE-UHFFFAOYSA-N
MW222.20 g/mol
LogP-0.91
Rot. Bonds

About 9-acetyl-1,3-dimethylpurine-2,6-dione

9-acetyl-1,3-dimethylpurine-2,6-dione (PubChem CID 91727362) has the molecular formula C9H10N4O3 and a molecular weight of 222.20 g/mol. Its IUPAC name is 9-acetyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name9-acetyl-1,3-dimethylpurine-2,6-dione
PubChem CID91727362
Molecular FormulaC9H10N4O3
Molecular Weight222.20 g/mol
Exact Mass222.08
IUPAC Name9-acetyl-1,3-dimethylpurine-2,6-dione
SMILESCC(=O)n1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C9H10N4O3/c1-5(14)13-4-10-6-7(13)11(2)9(16)12(3)8(6)15/h4H,1-3H3
InChIKeyMKBBGDXHZHIMLE-UHFFFAOYSA-N
XLogP-0.91
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-2,6-dioxo-N-pyridin-2-ylpurine-9-carboxamide
CID 110491925
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
CID 66576032
4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
CID 162419679
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
9-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 142408991
3-ethenyl-1,9-dimethylpurine-2,6-dione
CID 163667469
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620
acetic acid;propan-2-one;1,3,7-trimethylpurine-2,6-dione
CID 70407407
N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
hydroxysilane;1,3,7-trimethylpurine-2,6-dione
CID 159880606

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 9-acetyl-1,3-dimethylpurine-2,6-dione (CID 91727362) is 9-acetyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 9-acetyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 9-acetyl-1,3-dimethylpurine-2,6-dione is CC(=O)n1cnc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 9-acetyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is MKBBGDXHZHIMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3/c1-5(14)13-4-10-6-7(13)11(2)9(16)12(3)8(6)15/h4H,1-3H3.
What are the key properties of 9-acetyl-1,3-dimethylpurine-2,6-dione?
9-acetyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 222.20 g/mol, XLogP of -0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 91727362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).