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

C17H16FN7O2S — CID 4031847

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

7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (PubChem CID 4031847) has the molecular formula C17H16FN7O2S and a molecular weight of 401.43 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
• PubChem CID: 4031847
• Molecular Formula: C17H16FN7O2S
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.11
• IUPAC Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione
• SMILES: Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1
• InChI: InChI=1S/C17H16FN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-5-4-6-11(18)7-10/h4-7,9H,8H2,1-3H3
• InChIKey: TZURSXYSOVXFBC-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 92.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?

The IUPAC name of 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione (CID 4031847) is 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione.

What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?

The canonical SMILES for 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1.

What is the InChIKey of 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?

The InChIKey is TZURSXYSOVXFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O2S/c1-22-9-19-21-16(22)28-15-20-13-12(14(26)24(3)17(27)23(13)2)25(15)8-10-5-4-6-11(18)7-10/h4-7,9H,8H2,1-3H3.

What are the key properties of 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione?

7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione has a molecular weight of 401.43 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]purine-2,6-dione is sourced from PubChem (CID 4031847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).