7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione

C24H32N10O5 — CID 66995701

About 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione

7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione (PubChem CID 66995701) has the molecular formula C24H32N10O5 and a molecular weight of 540.59 g/mol. Its IUPAC name is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
• PubChem CID: 66995701
• Molecular Formula: C24H32N10O5
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.26
• IUPAC Name: 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(Cc3nn[nH]n3)n2CCN(CC)CCO)n(CCc2ccc([N+](=O)[O-])cc2)c1=O
• InChI: InChI=1S/C24H32N10O5/c1-3-10-33-23(36)21-22(32(24(33)37)11-9-17-5-7-18(8-6-17)34(38)39)25-20(16-19-26-28-29-27-19)31(21)13-12-30(4-2)14-15-35/h5-8,35H,3-4,9-16H2,1-2H3,(H,26,27,28,29)
• InChIKey: BFGZGTQTPFJMGV-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 182.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?

The IUPAC name of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione (CID 66995701) is 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?

The canonical SMILES for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3nn[nH]n3)n2CCN(CC)CCO)n(CCc2ccc([N+](=O)[O-])cc2)c1=O.

What is the InChIKey of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?

The InChIKey is BFGZGTQTPFJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N10O5/c1-3-10-33-23(36)21-22(32(24(33)37)11-9-17-5-7-18(8-6-17)34(38)39)25-20(16-19-26-28-29-27-19)31(21)13-12-30(4-2)14-15-35/h5-8,35H,3-4,9-16H2,1-2H3,(H,26,27,28,29).

What are the key properties of 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione?

7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione has a molecular weight of 540.59 g/mol, XLogP of 0.34, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(2H-tetrazol-5-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 66995701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).