4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide

C23H33N7O5 — CID 102593377

IUPAC4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1
InChIInChI=1S/C23H33N7O5/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29)
InChIKeyTUDYTYZKPNPTRO-UHFFFAOYSA-N
MW487.56 g/mol
LogP0.65
Rot. Bonds15

About 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide

4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide (PubChem CID 102593377) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide
PubChem CID102593377
Molecular FormulaC23H33N7O5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Name4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1
InChIInChI=1S/C23H33N7O5/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29)
InChIKeyTUDYTYZKPNPTRO-UHFFFAOYSA-N
XLogP0.65
TPSA172.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide?
The IUPAC name of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide (CID 102593377) is 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2n1.
What is the InChIKey of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide?
The InChIKey is TUDYTYZKPNPTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5/c1-2-3-10-35-22-28-19(25)18-20(29-22)30(23(32)27-18)15-16-4-6-17(7-5-16)21(31)26-9-12-34-14-13-33-11-8-24/h4-7H,2-3,8-15,24H2,1H3,(H,26,31)(H,27,32)(H2,25,28,29).
What are the key properties of 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide?
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide has a molecular weight of 487.56 g/mol, XLogP of 0.65, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]benzamide is sourced from PubChem (CID 102593377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).