methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate

C25H24N8O4 — CID 54251423

About methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate

methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate (PubChem CID 54251423) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
• PubChem CID: 54251423
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
• SMILES: CCCc1nc2c(c(=O)[nH]c(=O)n2CC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H24N8O4/c1-3-6-19-26-23-21(24(35)27-25(36)33(23)14-20(34)37-2)32(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-28-30-31-29-22/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,27,35,36)(H,28,29,30,31)
• InChIKey: QXAGMCWQORSPEV-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 153.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?

The IUPAC name of methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate (CID 54251423) is methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate.

What is the SMILES notation for methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?

The canonical SMILES for methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate is CCCc1nc2c(c(=O)[nH]c(=O)n2CC(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?

The InChIKey is QXAGMCWQORSPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-3-6-19-26-23-21(24(35)27-25(36)33(23)14-20(34)37-2)32(19)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)22-28-30-31-29-22/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,27,35,36)(H,28,29,30,31).

What are the key properties of methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate?

methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate has a molecular weight of 500.52 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,6-dioxo-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate is sourced from PubChem (CID 54251423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).