2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid

C16H15FN4O6S — CID 45032940

IUPAC2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid
SMILESCn1c(=O)c2nc(S(=O)(=O)CC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C16H15FN4O6S/c1-19-13-12(14(24)20(2)16(19)25)18-15(28(26,27)8-11(22)23)21(13)7-9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyDWTJJXGOBNPTGZ-UHFFFAOYSA-N
MW410.38 g/mol
LogP-0.52
Rot. Bonds5

About 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid

2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid (PubChem CID 45032940) has the molecular formula C16H15FN4O6S and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid
PubChem CID45032940
Molecular FormulaC16H15FN4O6S
Molecular Weight410.38 g/mol
Exact Mass410.07
IUPAC Name2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid
SMILESCn1c(=O)c2nc(S(=O)(=O)CC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C16H15FN4O6S/c1-19-13-12(14(24)20(2)16(19)25)18-15(28(26,27)8-11(22)23)21(13)7-9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyDWTJJXGOBNPTGZ-UHFFFAOYSA-N
XLogP-0.52
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid?
The IUPAC name of 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid (CID 45032940) is 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid?
The canonical SMILES for 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid is Cn1c(=O)c2nc(S(=O)(=O)CC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O.
What is the InChIKey of 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid?
The InChIKey is DWTJJXGOBNPTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O6S/c1-19-13-12(14(24)20(2)16(19)25)18-15(28(26,27)8-11(22)23)21(13)7-9-3-5-10(17)6-4-9/h3-6H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid?
2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid has a molecular weight of 410.38 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylacetic acid is sourced from PubChem (CID 45032940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).