8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione

C30H38N6O6 — CID 66995737

About 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione (PubChem CID 66995737) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
• PubChem CID: 66995737
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione
• SMILES: CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H38N6O6/c1-3-32(19-20-37)17-18-33-26(22-24-8-5-4-6-9-24)31-28-27(33)29(38)35(15-7-21-42-2)30(39)34(28)16-14-23-10-12-25(13-11-23)36(40)41/h4-6,8-13,37H,3,7,14-22H2,1-2H3
• InChIKey: VRBCPNSWEDJRJJ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 137.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?

The IUPAC name of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione (CID 66995737) is 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione.

What is the SMILES notation for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?

The canonical SMILES for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione is CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(CCCOC)c(=O)n2CCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?

The InChIKey is VRBCPNSWEDJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-3-32(19-20-37)17-18-33-26(22-24-8-5-4-6-9-24)31-28-27(33)29(38)35(15-7-21-42-2)30(39)34(28)16-14-23-10-12-25(13-11-23)36(40)41/h4-6,8-13,37H,3,7,14-22H2,1-2H3.

What are the key properties of 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione?

8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione has a molecular weight of 578.67 g/mol, XLogP of 2.45, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-1-(3-methoxypropyl)-3-[2-(4-nitrophenyl)ethyl]purine-2,6-dione is sourced from PubChem (CID 66995737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).