2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid

C22H30N6O4 — CID 66781805

IUPAC2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCNCc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C22H30N6O4/c1-3-4-11-32-21-26-18(23)17-19(27-21)28(22(31)25-17)10-6-9-24-13-15-7-5-8-16(12-15)14(2)20(29)30/h5,7-8,12,14,24H,3-4,6,9-11,13H2,1-2H3,(H,25,31)(H,29,30)(H2,23,26,27)
InChIKeyKOEMDAVTHDRFGI-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.25
Rot. Bonds12

About 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid

2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid (PubChem CID 66781805) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
PubChem CID66781805
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCNCc3cccc(C(C)C(=O)O)c3)c2n1
InChIInChI=1S/C22H30N6O4/c1-3-4-11-32-21-26-18(23)17-19(27-21)28(22(31)25-17)10-6-9-24-13-15-7-5-8-16(12-15)14(2)20(29)30/h5,7-8,12,14,24H,3-4,6,9-11,13H2,1-2H3,(H,25,31)(H,29,30)(H2,23,26,27)
InChIKeyKOEMDAVTHDRFGI-UHFFFAOYSA-N
XLogP2.25
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
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)propyl-(3-methylsulfanylpropanoyl)amino]methyl]phenyl]propanoic acid
CID 66781810
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-(1-benzylpiperidin-4-yl)amino]methyl]phenyl]propanoic acid
CID 16719045
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylamino]-2-(4-hydroxyphenyl)acetic acid
CID 69073071
2-[3-[[[4-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl]piperazin-1-yl]amino]methyl]phenyl]acetic acid
CID 69099813
2-[3-[3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propylamino]phenyl]propanoic acid
CID 67389795
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
6-amino-2-butoxy-9-[3-[[(3R)-oxolan-3-yl]methylamino]propyl]-7H-purin-8-one
CID 68575201
[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
CID 69121149

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid (CID 66781805) is 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid is CCCCOc1nc(N)c2[nH]c(=O)n(CCCNCc3cccc(C(C)C(=O)O)c3)c2n1.
What is the InChIKey of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid?
The InChIKey is KOEMDAVTHDRFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-3-4-11-32-21-26-18(23)17-19(27-21)28(22(31)25-17)10-6-9-24-13-15-7-5-8-16(12-15)14(2)20(29)30/h5,7-8,12,14,24H,3-4,6,9-11,13H2,1-2H3,(H,25,31)(H,29,30)(H2,23,26,27).
What are the key properties of 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid?
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 2.25, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66781805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).