[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid

C25H32N8O4S — CID 174731948

About [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid

[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid (PubChem CID 174731948) has the molecular formula C25H32N8O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid
• PubChem CID: 174731948
• Molecular Formula: C25H32N8O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.23
• IUPAC Name: [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(O)CCCN(CS(=O)O)C3)n(C)c2n1
• InChI: InChI=1S/C25H32N8O4S/c1-3-19-26-17-7-4-5-8-18(17)33(19)24-28-21-20(22(29-24)32-11-13-37-14-12-32)27-23(30(21)2)25(34)9-6-10-31(15-25)16-38(35)36/h4-5,7-8,34H,3,6,9-16H2,1-2H3,(H,35,36)
• InChIKey: WFFXPQHVHYVQLE-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 134.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid?

The IUPAC name of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid (CID 174731948) is [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid.

What is the SMILES notation for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid?

The canonical SMILES for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(C3(O)CCCN(CS(=O)O)C3)n(C)c2n1.

What is the InChIKey of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid?

The InChIKey is WFFXPQHVHYVQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O4S/c1-3-19-26-17-7-4-5-8-18(17)33(19)24-28-21-20(22(29-24)32-11-13-37-14-12-32)27-23(30(21)2)25(34)9-6-10-31(15-25)16-38(35)36/h4-5,7-8,34H,3,6,9-16H2,1-2H3,(H,35,36).

What are the key properties of [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid?

[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid has a molecular weight of 540.65 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-hydroxypiperidin-1-yl]methanesulfinic acid is sourced from PubChem (CID 174731948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).