methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate

C31H40N6O5 — CID 143428448

About methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate

methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate (PubChem CID 143428448) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate
• PubChem CID: 143428448
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(NC)c2[nH]c(=O)n(Cc3ccc(CN(CCCO)Cc4cccc(CC(=O)OC)c4)cc3)c2n1
• InChI: InChI=1S/C31H40N6O5/c1-4-5-16-42-30-34-28(32-2)27-29(35-30)37(31(40)33-27)21-23-12-10-22(11-13-23)19-36(14-7-15-38)20-25-9-6-8-24(17-25)18-26(39)41-3/h6,8-13,17,38H,4-5,7,14-16,18-21H2,1-3H3,(H,33,40)(H,32,34,35)
• InChIKey: FAWCVRFIZWJYEH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 134.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
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-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate (CID 143428448) is methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate is CCCCOc1nc(NC)c2[nH]c(=O)n(Cc3ccc(CN(CCCO)Cc4cccc(CC(=O)OC)c4)cc3)c2n1.

What is the InChIKey of methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate?

The InChIKey is FAWCVRFIZWJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-4-5-16-42-30-34-28(32-2)27-29(35-30)37(31(40)33-27)21-23-12-10-22(11-13-23)19-36(14-7-15-38)20-25-9-6-8-24(17-25)18-26(39)41-3/h6,8-13,17,38H,4-5,7,14-16,18-21H2,1-3H3,(H,33,40)(H,32,34,35).

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

methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate has a molecular weight of 576.70 g/mol, XLogP of 3.49, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[[4-[[2-butoxy-6-(methylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl-(3-hydroxypropyl)amino]methyl]phenyl]acetate is sourced from PubChem (CID 143428448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).