7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione

C20H17FN4O3S2 — CID 650090

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H17FN4O3S2/c1-23-17-16(18(27)24(2)20(23)28)25(10-12-5-7-13(21)8-6-12)19(22-17)30-11-14(26)15-4-3-9-29-15/h3-9H,10-11H2,1-2H3
InChIKeyLDAMUYGSAJJUBT-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.66
Rot. Bonds6

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione (PubChem CID 650090) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
PubChem CID650090
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H17FN4O3S2/c1-23-17-16(18(27)24(2)20(23)28)25(10-12-5-7-13(21)8-6-12)19(22-17)30-11-14(26)15-4-3-9-29-15/h3-9H,10-11H2,1-2H3
InChIKeyLDAMUYGSAJJUBT-UHFFFAOYSA-N
XLogP2.66
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione with MolForge

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Related Compounds

1,3-Dimethyl-7-(4-methylbenzyl)-8-(propylthio)-3,7-dihydro-1H-purine-2,6-dione
CID 664478
Purine-2,6-dione, 8-bromo-1,3-dimethyl-7-(2-oxo-2-thiophen-2-ylethyl)-3,7-dihydro-
CID 991151
8-(Isobutylthio)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1H-purine-2,6-dione
CID 647668
7-Butyl-3-methyl-8-(2-oxo-2-phenyl-ethylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 646940
2-(7-Butyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 653480
3-methyl-8-((4-methylthiazol-2-yl)thio)-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
CID 666198
3-methyl-7-(3-methylbenzyl)-8-((4-methylthiazol-2-yl)thio)-1H-purine-2,6(3H,7H)-dione
CID 666708
3-methyl-7-phenethyl-8-(phenylthio)-1H-purine-2,6(3H,7H)-dione
CID 1394945
7-(3-Methoxypropyl)-3-(phenylmethyl)-8-(3-thiophenyl)purine-2,6-dione
CID 2999044
3-Benzyl-7-ethyl-8-thiophen-3-ylpurine-2,6-dione
CID 3000203
7-hexyl-3-methyl-8-((2-oxo-2-phenylethyl)thio)-1H-purine-2,6(3H,7H)-dione
CID 3120050
4-[7-[(2-Fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanenitrile
CID 3152491

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione (CID 650090) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCC(=O)c3cccs3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
The InChIKey is LDAMUYGSAJJUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-23-17-16(18(27)24(2)20(23)28)25(10-12-5-7-13(21)8-6-12)19(22-17)30-11-14(26)15-4-3-9-29-15/h3-9H,10-11H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione has a molecular weight of 444.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxo-2-thiophen-2-ylethyl)sulfanylpurine-2,6-dione is sourced from PubChem (CID 650090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).