methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate

C33H48N8O6 — CID 24957663

About methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate

methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate (PubChem CID 24957663) has the molecular formula C33H48N8O6 and a molecular weight of 652.80 g/mol. Its IUPAC name is methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate
• PubChem CID: 24957663
• Molecular Formula: C33H48N8O6
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.37
• IUPAC Name: methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCN3CC3CCCO3)c2n1
• InChI: InChI=1S/C33H48N8O6/c1-4-6-16-47-32-37-29(34)28-30(38-32)41(33(44)36-28)26-21-39(14-15-40(26)20-24-9-7-17-46-24)25(8-5-2)31(43)35-19-23-12-10-22(11-13-23)18-27(42)45-3/h10-13,24-26H,4-9,14-21H2,1-3H3,(H,35,43)(H,36,44)(H2,34,37,38)
• InChIKey: UDPYWOCPIDQVDZ-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	2.38
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)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate (CID 24957663) is methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]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)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(C(CCC)C(=O)NCc4ccc(CC(=O)OC)cc4)CCN3CC3CCCO3)c2n1.

What is the InChIKey of methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

The InChIKey is UDPYWOCPIDQVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O6/c1-4-6-16-47-32-37-29(34)28-30(38-32)41(33(44)36-28)26-21-39(14-15-40(26)20-24-9-7-17-46-24)25(8-5-2)31(43)35-19-23-12-10-22(11-13-23)18-27(42)45-3/h10-13,24-26H,4-9,14-21H2,1-3H3,(H,35,43)(H,36,44)(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)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate?

methyl 2-[4-[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate has a molecular weight of 652.80 g/mol, XLogP of 2.38, 15 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)-4-(oxolan-2-ylmethyl)piperazin-1-yl]pentanoylamino]methyl]phenyl]acetate is sourced from PubChem (CID 24957663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).