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

C17H17FN4O6S — CID 45032939

IUPAC3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C17H17FN4O6S/c1-20-14-13(15(25)21(2)17(20)26)19-16(29(27,28)8-7-12(23)24)22(14)9-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,23,24)
InChIKeyOIVZSXDANGDEIE-UHFFFAOYSA-N
MW424.41 g/mol
LogP-0.13
Rot. Bonds6

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

3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid (PubChem CID 45032939) has the molecular formula C17H17FN4O6S and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
PubChem CID45032939
Molecular FormulaC17H17FN4O6S
Molecular Weight424.41 g/mol
Exact Mass424.09
IUPAC Name3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid
SMILESCn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O
InChIInChI=1S/C17H17FN4O6S/c1-20-14-13(15(25)21(2)17(20)26)19-16(29(27,28)8-7-12(23)24)22(14)9-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,23,24)
InChIKeyOIVZSXDANGDEIE-UHFFFAOYSA-N
XLogP-0.13
TPSA133.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid (CID 45032939) is 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid is Cn1c(=O)c2nc(S(=O)(=O)CCC(=O)O)n(Cc3ccc(F)cc3)c2n(C)c1=O.
What is the InChIKey of 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid?
The InChIKey is OIVZSXDANGDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O6S/c1-20-14-13(15(25)21(2)17(20)26)19-16(29(27,28)8-7-12(23)24)22(14)9-10-3-5-11(18)6-4-10/h3-6H,7-9H2,1-2H3,(H,23,24).
What are the key properties of 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid?
3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid has a molecular weight of 424.41 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfonylpropanoic acid is sourced from PubChem (CID 45032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).