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

C28H24N8O2 — CID 67911210

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

8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 67911210) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
• PubChem CID: 67911210
• Molecular Formula: C28H24N8O2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.20
• IUPAC Name: 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
• SMILES: Cc1nc2[nH]c(=O)n(C(C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H24N8O2/c1-17(20-8-4-3-5-9-20)36-27(37)24-26(30-28(36)38)29-18(2)35(24)16-19-12-14-21(15-13-19)22-10-6-7-11-23(22)25-31-33-34-32-25/h3-15,17H,16H2,1-2H3,(H,30,38)(H,31,32,33,34)
• InChIKey: LXDKFAKBAXKROG-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 127.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (CID 67911210) is 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

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

The canonical SMILES for 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is Cc1nc2[nH]c(=O)n(C(C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is LXDKFAKBAXKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-17(20-8-4-3-5-9-20)36-27(37)24-26(30-28(36)38)29-18(2)35(24)16-19-12-14-21(15-13-19)22-10-6-7-11-23(22)25-31-33-34-32-25/h3-15,17H,16H2,1-2H3,(H,30,38)(H,31,32,33,34).

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

8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione has a molecular weight of 504.55 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 67911210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).