4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane

C30H38N6O3 — CID 143836700

About 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane

4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane (PubChem CID 143836700) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane
• PubChem CID: 143836700
• Molecular Formula: C30H38N6O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.30
• IUPAC Name: 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane
• SMILES: CC.CCCCNc1ccc(-c2cn3c4c(=O)[nH]c(=O)n(Cc5ccccc5)c4nc3n2CCCCO)cc1
• InChI: InChI=1S/C28H32N6O3.C2H6/c1-2-3-15-29-22-13-11-21(12-14-22)23-19-33-24-25(30-27(33)32(23)16-7-8-17-35)34(28(37)31-26(24)36)18-20-9-5-4-6-10-20;1-2/h4-6,9-14,19,29,35H,2-3,7-8,15-18H2,1H3,(H,31,36,37);1-2H3
• InChIKey: ZRVREMFNVPKQSS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane?

The IUPAC name of 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane (CID 143836700) is 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane.

What is the SMILES notation for 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane?

The canonical SMILES for 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane is CC.CCCCNc1ccc(-c2cn3c4c(=O)[nH]c(=O)n(Cc5ccccc5)c4nc3n2CCCCO)cc1.

What is the InChIKey of 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane?

The InChIKey is ZRVREMFNVPKQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.C2H6/c1-2-3-15-29-22-13-11-21(12-14-22)23-19-33-24-25(30-27(33)32(23)16-7-8-17-35)34(28(37)31-26(24)36)18-20-9-5-4-6-10-20;1-2/h4-6,9-14,19,29,35H,2-3,7-8,15-18H2,1H3,(H,31,36,37);1-2H3.

What are the key properties of 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane?

4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane has a molecular weight of 530.67 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-7-[4-(butylamino)phenyl]-6-(4-hydroxybutyl)purino[7,8-a]imidazole-1,3-dione;ethane is sourced from PubChem (CID 143836700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).