7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione

C17H17FN4O3S — CID 1164048

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
SMILESCC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-4-6-12(18)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyOBZNEJOYQUPNRH-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.30
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione (PubChem CID 1164048) has the molecular formula C17H17FN4O3S and a molecular weight of 376.41 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
PubChem CID1164048
Molecular FormulaC17H17FN4O3S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
SMILESCC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIInChI=1S/C17H17FN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-4-6-12(18)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyOBZNEJOYQUPNRH-UHFFFAOYSA-N
XLogP1.30
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione (CID 1164048) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione is CC(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione?
The InChIKey is OBZNEJOYQUPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3S/c1-10(23)9-26-16-19-14-13(15(24)21(3)17(25)20(14)2)22(16)8-11-4-6-12(18)7-5-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione has a molecular weight of 376.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 1164048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).