8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C23H29N7O5S — CID 135788392

About 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one

8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135788392) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

• Compound Name: 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• PubChem CID: 135788392
• Molecular Formula: C23H29N7O5S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.20
• IUPAC Name: 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CCC
• InChI: InChI=1S/C23H29N7O5S/c1-3-9-29-21-19(22-27-24-14-30(22)23(29)32)25-20(26-21)17-13-16(5-6-18(17)35-12-4-2)36(33,34)28-10-7-15(31)8-11-28/h5-6,13-15,31H,3-4,7-12H2,1-2H3,(H,25,26)
• InChIKey: LLJVEEKWKYMUNO-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The IUPAC name of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135788392) is 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

What is the SMILES notation for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The canonical SMILES for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCOc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1-c1nc2c([nH]1)c1nncn1c(=O)n2CCC.

What is the InChIKey of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

The InChIKey is LLJVEEKWKYMUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-3-9-29-21-19(22-27-24-14-30(22)23(29)32)25-20(26-21)17-13-16(5-6-18(17)35-12-4-2)36(33,34)28-10-7-15(31)8-11-28/h5-6,13-15,31H,3-4,7-12H2,1-2H3,(H,25,26).

What are the key properties of 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one?

8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 515.60 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(4-hydroxypiperidin-1-yl)sulfonyl-2-propoxyphenyl]-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135788392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).