8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C25H27FN4O4S — CID 1262136

IUPAC8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OCC
InChIInChI=1S/C25H27FN4O4S/c1-5-33-19-12-11-16(13-20(19)34-6-2)15-35-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)14-17-9-7-8-10-18(17)26/h7-13H,5-6,14-15H2,1-4H3
InChIKeyOBWBCBGTFXNZNM-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.71
Rot. Bonds9

About 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1262136) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1262136
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC Name8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCOc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OCC
InChIInChI=1S/C25H27FN4O4S/c1-5-33-19-12-11-16(13-20(19)34-6-2)15-35-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)14-17-9-7-8-10-18(17)26/h7-13H,5-6,14-15H2,1-4H3
InChIKeyOBWBCBGTFXNZNM-UHFFFAOYSA-N
XLogP3.71
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1262136) is 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCOc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OCC.
What is the InChIKey of 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is OBWBCBGTFXNZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-5-33-19-12-11-16(13-20(19)34-6-2)15-35-24-27-22-21(23(31)29(4)25(32)28(22)3)30(24)14-17-9-7-8-10-18(17)26/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 498.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-diethoxyphenyl)methylsulfanyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1262136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).