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

C28H30N8O2 — CID 54378968

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

3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione (PubChem CID 54378968) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione
• PubChem CID: 54378968
• Molecular Formula: C28H30N8O2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione
• SMILES: CCn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)n(CC2CC2)c1=O
• InChI: InChI=1S/C28H30N8O2/c1-4-34-27(37)23-26(36(28(34)38)15-18-10-11-18)29-25(17(2)3)35(23)16-19-12-13-21(20-8-6-5-7-9-20)22(14-19)24-30-32-33-31-24/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3,(H,30,31,32,33)
• InChIKey: UYORXNWSGPARJC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione (CID 54378968) is 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione.

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

The canonical SMILES for 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione is CCn1c(=O)c2c(nc(C(C)C)n2Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)n(CC2CC2)c1=O.

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

The InChIKey is UYORXNWSGPARJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-4-34-27(37)23-26(36(28(34)38)15-18-10-11-18)29-25(17(2)3)35(23)16-19-12-13-21(20-8-6-5-7-9-20)22(14-19)24-30-32-33-31-24/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3,(H,30,31,32,33).

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

3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione has a molecular weight of 510.60 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 54378968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).