methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate

C32H39N7O5 — CID 69052643

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate (PubChem CID 69052643) has the molecular formula C32H39N7O5 and a molecular weight of 601.71 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 69052643
• Molecular Formula: C32H39N7O5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.30
• IUPAC Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3C=C4CC=CC=C4C3)c2n1
• InChI: InChI=1S/C32H39N7O5/c1-3-4-16-44-31-35-29(33)28-30(36-31)39(32(42)34-28)15-7-14-38(18-23-12-10-22(11-13-23)17-27(41)43-2)26(40)21-37-19-24-8-5-6-9-25(24)20-37/h5-6,8,10-13,20H,3-4,7,9,14-19,21H2,1-2H3,(H,34,42)(H2,33,35,36)
• InChIKey: WNWCYSVPJJMSRN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 148.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate (CID 69052643) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(Cc3ccc(CC(=O)OC)cc3)C(=O)CN3C=C4CC=CC=C4C3)c2n1.

What is the InChIKey of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate?

The InChIKey is WNWCYSVPJJMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O5/c1-3-4-16-44-31-35-29(33)28-30(36-31)39(32(42)34-28)15-7-14-38(18-23-12-10-22(11-13-23)17-27(41)43-2)26(40)21-37-19-24-8-5-6-9-25(24)20-37/h5-6,8,10-13,20H,3-4,7,9,14-19,21H2,1-2H3,(H,34,42)(H2,33,35,36).

What are the key properties of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate?

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate has a molecular weight of 601.71 g/mol, XLogP of 3.10, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[2-(1,4-dihydroisoindol-2-yl)acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 69052643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).