3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C28H19F2N8O3+ — CID 59726922

About 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726922) has the molecular formula C28H19F2N8O3+ and a molecular weight of 553.51 g/mol. Its IUPAC name is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 59726922
• Molecular Formula: C28H19F2N8O3+
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.15
• IUPAC Name: 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4Cc3cc[n+](O)cc3)c2c1
• InChI: InChI=1S/C28H19F2N8O3/c29-18-2-3-19(30)25-24(18)21(7-10-41-25)38-26-23(36(28(38)39)14-16-5-8-35(40)9-6-16)13-32-27(34-26)37-15-33-20-4-1-17(12-31)11-22(20)37/h1-6,8-9,11,13,15,21,40H,7,10,14H2/q+1/t21-/m1/s1
• InChIKey: HZIKPEIVXGPKEB-OAQYLSRUSA-N
• XLogP: 3.03
• TPSA: 127.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59726922) is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4c(n3)n([C@@H]3CCOc5c(F)ccc(F)c53)c(=O)n4Cc3cc[n+](O)cc3)c2c1.

What is the InChIKey of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is HZIKPEIVXGPKEB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H19F2N8O3/c29-18-2-3-19(30)25-24(18)21(7-10-41-25)38-26-23(36(28(38)39)14-16-5-8-35(40)9-6-16)13-32-27(34-26)37-15-33-20-4-1-17(12-31)11-22(20)37/h1-6,8-9,11,13,15,21,40H,7,10,14H2/q+1/t21-/m1/s1.

What are the key properties of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?

3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 553.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[(1-hydroxypyridin-1-ium-4-yl)methyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).