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

C30H28N8O2 — CID 54229039

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

1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 54229039) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 54229039
• Molecular Formula: C30H28N8O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.23
• IUPAC Name: 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCn1c(=O)c2c(nc(C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCc2ccccc2)c1=O
• InChI: InChI=1S/C30H28N8O2/c1-3-36-29(39)26-28(37(30(36)40)18-17-21-9-5-4-6-10-21)31-20(2)38(26)19-22-13-15-23(16-14-22)24-11-7-8-12-25(24)27-32-34-35-33-27/h4-16H,3,17-19H2,1-2H3,(H,32,33,34,35)
• InChIKey: QHXLHDOYJTUDRY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 54229039) is 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

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

The canonical SMILES for 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCn1c(=O)c2c(nc(C)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n(CCc2ccccc2)c1=O.

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

The InChIKey is QHXLHDOYJTUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-3-36-29(39)26-28(37(30(36)40)18-17-21-9-5-4-6-10-21)31-20(2)38(26)19-22-13-15-23(16-14-22)24-11-7-8-12-25(24)27-32-34-35-33-27/h4-16H,3,17-19H2,1-2H3,(H,32,33,34,35).

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

1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 532.61 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-8-methyl-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 54229039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).