8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione

C16H15FN4O4S — CID 44724070

IUPAC8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3ccc(O)cc3F)n2C)n(C)c1=O
InChIInChI=1S/C16H15FN4O4S/c1-19-12-13(20(2)16(25)21(3)14(12)24)18-15(19)26-7-11(23)9-5-4-8(22)6-10(9)17/h4-6,22H,7H2,1-3H3
InChIKeyGGXJFGLOUWQMSX-UHFFFAOYSA-N
MW378.39 g/mol
LogP0.79
Rot. Bonds4

About 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione

8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 44724070) has the molecular formula C16H15FN4O4S and a molecular weight of 378.39 g/mol. Its IUPAC name is 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID44724070
Molecular FormulaC16H15FN4O4S
Molecular Weight378.39 g/mol
Exact Mass378.08
IUPAC Name8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3ccc(O)cc3F)n2C)n(C)c1=O
InChIInChI=1S/C16H15FN4O4S/c1-19-12-13(20(2)16(25)21(3)14(12)24)18-15(19)26-7-11(23)9-5-4-8(22)6-10(9)17/h4-6,22H,7H2,1-3H3
InChIKeyGGXJFGLOUWQMSX-UHFFFAOYSA-N
XLogP0.79
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,7-trimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
CID 3186620
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165
ethyl 2-[[2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 651659
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
8-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 650639
8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione;hydrochloride
CID 131700942
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
2-[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 1265638
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione (CID 44724070) is 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCC(=O)c3ccc(O)cc3F)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is GGXJFGLOUWQMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4S/c1-19-12-13(20(2)16(25)21(3)14(12)24)18-15(19)26-7-11(23)9-5-4-8(22)6-10(9)17/h4-6,22H,7H2,1-3H3.
What are the key properties of 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione?
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 378.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 44724070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).