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

C33H38N8O4 — CID 16661679

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

methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate (PubChem CID 16661679) has the molecular formula C33H38N8O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate
• PubChem CID: 16661679
• Molecular Formula: C33H38N8O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.30
• IUPAC Name: methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate
• SMILES: COC(=O)Cc1cccc(OCCCCN(C)Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(NCc5ccncc5)nc43)cc2)c1
• InChI: InChI=1S/C33H38N8O4/c1-40(16-3-4-17-45-27-7-5-6-26(18-27)19-28(42)44-2)21-24-8-10-25(11-9-24)22-41-31-29(37-33(41)43)30(34)38-32(39-31)36-20-23-12-14-35-15-13-23/h5-15,18H,3-4,16-17,19-22H2,1-2H3,(H,37,43)(H3,34,36,38,39)
• InChIKey: KHQZGVOGLTYROD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 153.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate (CID 16661679) is methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate.

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

The canonical SMILES for methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate is COC(=O)Cc1cccc(OCCCCN(C)Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(NCc5ccncc5)nc43)cc2)c1.

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

The InChIKey is KHQZGVOGLTYROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-40(16-3-4-17-45-27-7-5-6-26(18-27)19-28(42)44-2)21-24-8-10-25(11-9-24)22-41-31-29(37-33(41)43)30(34)38-32(39-31)36-20-23-12-14-35-15-13-23/h5-15,18H,3-4,16-17,19-22H2,1-2H3,(H,37,43)(H3,34,36,38,39).

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

methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate has a molecular weight of 610.72 g/mol, XLogP of 3.76, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[4-[[4-[[6-amino-8-oxo-2-(pyridin-4-ylmethylamino)-7H-purin-9-yl]methyl]phenyl]methyl-methylamino]butoxy]phenyl]acetate is sourced from PubChem (CID 16661679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).