2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid

C26H36N6O5S — CID 66781810

About 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 66781810) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
• PubChem CID: 66781810
• Molecular Formula: C26H36N6O5S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C(=O)CCSC)c2n1
• InChI: InChI=1S/C26H36N6O5S/c1-4-5-13-37-25-29-22(27)21-23(30-25)32(26(36)28-21)12-7-11-31(20(33)10-14-38-3)16-18-8-6-9-19(15-18)17(2)24(34)35/h6,8-9,15,17H,4-5,7,10-14,16H2,1-3H3,(H,28,36)(H,34,35)(H2,27,29,30)
• InChIKey: SXAYZZMENPTKHN-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid (CID 66781810) is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3cccc(C(C)C(=O)O)c3)C(=O)CCSC)c2n1.

What is the InChIKey of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid?

The InChIKey is SXAYZZMENPTKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-4-5-13-37-25-29-22(27)21-23(30-25)32(26(36)28-21)12-7-11-31(20(33)10-14-38-3)16-18-8-6-9-19(15-18)17(2)24(34)35/h6,8-9,15,17H,4-5,7,10-14,16H2,1-3H3,(H,28,36)(H,34,35)(H2,27,29,30).

What are the key properties of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid?

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 544.68 g/mol, XLogP of 3.24, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66781810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).