8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C28H30N8O2 — CID 54168737

About 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54168737) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 54168737
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C)c1=O
• InChI: InChI=1S/C28H30N8O2/c1-3-35-27(37)23-26(34(2)28(35)38)29-25(20-9-5-4-6-10-20)36(23)17-18-13-15-19(16-14-18)21-11-7-8-12-22(21)24-30-32-33-31-24/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,30,31,32,33)
• InChIKey: OTNBXUFKNAITMO-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The IUPAC name of 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54168737) is 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(C3CCCCC3)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(C)c1=O.

What is the InChIKey of 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

The InChIKey is OTNBXUFKNAITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-3-35-27(37)23-26(34(2)28(35)38)29-25(20-9-5-4-6-10-20)36(23)17-18-13-15-19(16-14-18)21-11-7-8-12-22(21)24-30-32-33-31-24/h7-8,11-16,20H,3-6,9-10,17H2,1-2H3,(H,30,31,32,33).

What are the key properties of 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?

8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 510.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclohexyl-1-ethyl-3-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54168737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).