methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide

C30H46BrN7O4 — CID 86705743

About methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide (PubChem CID 86705743) has the molecular formula C30H46BrN7O4 and a molecular weight of 648.65 g/mol. Its IUPAC name is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide.

Molecular Properties

• Compound Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide
• PubChem CID: 86705743
• Molecular Formula: C30H46BrN7O4
• Molecular Weight: 648.65 g/mol
• Exact Mass: 647.28
• IUPAC Name: methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide
• SMILES: Br.CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCCCC3)Cc3ccc(CC(=O)OC)cc3)c2n1
• InChI: InChI=1S/C30H45N7O4.BrH/c1-3-4-20-41-29-33-27(31)26-28(34-29)37(30(39)32-26)19-9-18-36(17-8-16-35-14-6-5-7-15-35)22-24-12-10-23(11-13-24)21-25(38)40-2;/h10-13H,3-9,14-22H2,1-2H3,(H,32,39)(H2,31,33,34);1H
• InChIKey: GTTSVLIBKDRMOL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	3.94
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-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide?

The IUPAC name of methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide (CID 86705743) is methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide.

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

The canonical SMILES for methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide is Br.CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCCCC3)Cc3ccc(CC(=O)OC)cc3)c2n1.

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

The InChIKey is GTTSVLIBKDRMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O4.BrH/c1-3-4-20-41-29-33-27(31)26-28(34-29)37(30(39)32-26)19-9-18-36(17-8-16-35-14-6-5-7-15-35)22-24-12-10-23(11-13-24)21-25(38)40-2;/h10-13H,3-9,14-22H2,1-2H3,(H,32,39)(H2,31,33,34);1H.

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

methyl 2-[4-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide has a molecular weight of 648.65 g/mol, XLogP of 3.94, 16 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-(3-piperidin-1-ylpropyl)amino]methyl]phenyl]acetate;hydrobromide is sourced from PubChem (CID 86705743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).