1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate

C16H16N4O4 — CID 23455185

IUPAC1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-10(24-15(22)11-7-5-4-6-8-11)20-9-17-13-12(20)14(21)19(3)16(23)18(13)2/h4-10H,1-3H3
InChIKeyPTPJNYBLCFFZIH-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.81
Rot. Bonds3

About 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate

1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate (PubChem CID 23455185) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
PubChem CID23455185
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
SMILESCC(OC(=O)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H16N4O4/c1-10(24-15(22)11-7-5-4-6-8-11)20-9-17-13-12(20)14(21)19(3)16(23)18(13)2/h4-10H,1-3H3
InChIKeyPTPJNYBLCFFZIH-UHFFFAOYSA-N
XLogP0.81
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712
sodium;1,3,7-trimethylpurine-2,6-dione;benzoate
CID 23669229
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
CID 60529422
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
CID 4805058
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate (CID 23455185) is 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate is CC(OC(=O)c1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
The InChIKey is PTPJNYBLCFFZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-10(24-15(22)11-7-5-4-6-8-11)20-9-17-13-12(20)14(21)19(3)16(23)18(13)2/h4-10H,1-3H3.
What are the key properties of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate?
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate has a molecular weight of 328.33 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate is sourced from PubChem (CID 23455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).