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

C32H44N8O6 — CID 24958034

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

methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate (PubChem CID 24958034) has the molecular formula C32H44N8O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate
• PubChem CID: 24958034
• Molecular Formula: C32H44N8O6
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.34
• IUPAC Name: methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(C3CCOC3(C#N)CN(CC)C(CCC)C(=O)NCc3ccc(CC(=O)OC)cc3)c2n1
• InChI: InChI=1S/C32H44N8O6/c1-5-8-15-45-30-37-27(34)26-28(38-30)40(31(43)36-26)24-14-16-46-32(24,19-33)20-39(7-3)23(9-6-2)29(42)35-18-22-12-10-21(11-13-22)17-25(41)44-4/h10-13,23-24H,5-9,14-18,20H2,1-4H3,(H,35,42)(H,36,43)(H2,34,37,38)
• InChIKey: DJVCSZFGDCPRRX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 190.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate (CID 24958034) is methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3CCOC3(C#N)CN(CC)C(CCC)C(=O)NCc3ccc(CC(=O)OC)cc3)c2n1.

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

The InChIKey is DJVCSZFGDCPRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O6/c1-5-8-15-45-30-37-27(34)26-28(38-30)40(31(43)36-26)24-14-16-46-32(24,19-33)20-39(7-3)23(9-6-2)29(42)35-18-22-12-10-21(11-13-22)17-25(41)44-4/h10-13,23-24H,5-9,14-18,20H2,1-4H3,(H,35,42)(H,36,43)(H2,34,37,38).

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

methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate has a molecular weight of 636.75 g/mol, XLogP of 2.63, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[2-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-2-cyanooxolan-2-yl]methyl-ethylamino]pentanoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 24958034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).