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

C31H36N8O3 — CID 67911507

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

1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911507) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• PubChem CID: 67911507
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
• SMILES: CCCCCc1nc2c(c(=O)n(CC3CC3)c(=O)n2C(C)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H36N8O3/c1-4-5-6-11-26-32-29-27(30(40)38(19-21-12-13-21)31(41)39(29)20(2)42-3)37(26)18-22-14-16-23(17-15-22)24-9-7-8-10-25(24)28-33-35-36-34-28/h7-10,14-17,20-21H,4-6,11-13,18-19H2,1-3H3,(H,33,34,35,36)
• InChIKey: KCVHTGSBAKGTGP-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911507) is 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

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

The canonical SMILES for 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CCCCCc1nc2c(c(=O)n(CC3CC3)c(=O)n2C(C)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

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

The InChIKey is KCVHTGSBAKGTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-4-5-6-11-26-32-29-27(30(40)38(19-21-12-13-21)31(41)39(29)20(2)42-3)37(26)18-22-14-16-23(17-15-22)24-9-7-8-10-25(24)28-33-35-36-34-28/h7-10,14-17,20-21H,4-6,11-13,18-19H2,1-3H3,(H,33,34,35,36).

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

1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 568.68 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).