6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

C27H42N6O8 — CID 155703439

About 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one

6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (PubChem CID 155703439) has the molecular formula C27H42N6O8 and a molecular weight of 578.67 g/mol. Its IUPAC name is 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
• PubChem CID: 155703439
• Molecular Formula: C27H42N6O8
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.31
• IUPAC Name: 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)CCOCCOCCOCCOCCO)cc3)c2n1
• InChI: InChI=1S/C27H42N6O8/c1-32(7-9-37-12-14-39-16-17-40-15-13-38-10-8-34)19-21-3-5-22(6-4-21)20-33-25-23(29-27(33)35)24(28)30-26(31-25)41-18-11-36-2/h3-6,34H,7-20H2,1-2H3,(H,29,35)(H2,28,30,31)
• InChIKey: CGIJBTNRCMIRCN-UHFFFAOYSA-N
• XLogP: 0.27
• TPSA: 168.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?

The IUPAC name of 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one (CID 155703439) is 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one.

What is the SMILES notation for 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?

The canonical SMILES for 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN(C)CCOCCOCCOCCOCCO)cc3)c2n1.

What is the InChIKey of 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?

The InChIKey is CGIJBTNRCMIRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O8/c1-32(7-9-37-12-14-39-16-17-40-15-13-38-10-8-34)19-21-3-5-22(6-4-21)20-33-25-23(29-27(33)35)24(28)30-26(31-25)41-18-11-36-2/h3-6,34H,7-20H2,1-2H3,(H,29,35)(H2,28,30,31).

What are the key properties of 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one?

6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one has a molecular weight of 578.67 g/mol, XLogP of 0.27, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[4-[[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-methylamino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one is sourced from PubChem (CID 155703439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).