3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

C23H17N7O2 — CID 70798193

About 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 70798193) has the molecular formula C23H17N7O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• PubChem CID: 70798193
• Molecular Formula: C23H17N7O2
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile
• SMILES: N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CC[C@@H](O)c6ccccc65)c4n3)c2c1
• InChI: InChI=1S/C23H17N7O2/c24-10-13-5-6-16-19(9-13)29(12-26-16)22-25-11-17-21(28-22)30(23(32)27-17)18-7-8-20(31)15-4-2-1-3-14(15)18/h1-6,9,11-12,18,20,31H,7-8H2,(H,27,32)/t18?,20-/m1/s1
• InChIKey: GSPMYFPZCHAZDK-ROPPNANJSA-N
• XLogP: 2.75
• TPSA: 125.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The IUPAC name of 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile (CID 70798193) is 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile.

What is the SMILES notation for 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The canonical SMILES for 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CC[C@@H](O)c6ccccc65)c4n3)c2c1.

What is the InChIKey of 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

The InChIKey is GSPMYFPZCHAZDK-ROPPNANJSA-N. The full InChI is InChI=1S/C23H17N7O2/c24-10-13-5-6-16-19(9-13)29(12-26-16)22-25-11-17-21(28-22)30(23(32)27-17)18-7-8-20(31)15-4-2-1-3-14(15)18/h1-6,9,11-12,18,20,31H,7-8H2,(H,27,32)/t18?,20-/m1/s1.

What are the key properties of 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile?

3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 423.44 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 70798193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).