2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid

C24H34N6O5 — CID 67389642

IUPAC2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCN(CCO)Cc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C24H34N6O5/c1-4-5-13-35-23-27-20(25)19-21(28-23)30(24(26-19)34-3)10-9-29(11-12-31)15-17-7-6-8-18(14-17)16(2)22(32)33/h6-8,14,16,31H,4-5,9-13,15H2,1-3H3,(H,32,33)(H2,25,27,28)
InChIKeyVUVCVQLIRKBAIX-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.28
Rot. Bonds14

About 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid

2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 67389642) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
PubChem CID67389642
Molecular FormulaC24H34N6O5
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2nc(OC)n(CCN(CCO)Cc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C24H34N6O5/c1-4-5-13-35-23-27-20(25)19-21(28-23)30(24(26-19)34-3)10-9-29(11-12-31)15-17-7-6-8-18(14-17)16(2)22(32)33/h6-8,14,16,31H,4-5,9-13,15H2,1-3H3,(H,32,33)(H2,25,27,28)
InChIKeyVUVCVQLIRKBAIX-UHFFFAOYSA-N
XLogP2.28
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
CID 67389795
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348
methyl 2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 58551943
2-[3-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethylamino]phenyl]acetate
CID 23158561
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(2-methylsulfanylacetyl)amino]methyl]phenyl]propanoic acid
CID 66781407
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
CID 66781810
2-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]isoindole-1,3-dione
CID 58942876
butyl 2-[3-[4-[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl]piperazin-1-yl]phenyl]acetate
CID 59830178
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
methyl 2-[3-[(6-amino-2-butoxypurin-9-yl)methyl]phenyl]propanoate
CID 46196696

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid (CID 67389642) is 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid is CCCCOc1nc(N)c2nc(OC)n(CCN(CCO)Cc3cccc(C(C)C(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is VUVCVQLIRKBAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5/c1-4-5-13-35-23-27-20(25)19-21(28-23)30(24(26-19)34-3)10-9-29(11-12-31)15-17-7-6-8-18(14-17)16(2)22(32)33/h6-8,14,16,31H,4-5,9-13,15H2,1-3H3,(H,32,33)(H2,25,27,28).
What are the key properties of 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid?
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 486.57 g/mol, XLogP of 2.28, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 67389642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).