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

C23H32N6O4 — CID 11612236

IUPACmethyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCNCc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C23H32N6O4/c1-3-4-12-33-22-27-20(24)19-21(28-22)29(23(31)26-19)11-6-5-10-25-15-17-9-7-8-16(13-17)14-18(30)32-2/h7-9,13,25H,3-6,10-12,14-15H2,1-2H3,(H,26,31)(H2,24,27,28)
InChIKeyCPMKWGIOOZUIBR-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.17
Rot. Bonds13

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

methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate (PubChem CID 11612236) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
PubChem CID11612236
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Namemethyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCNCc3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C23H32N6O4/c1-3-4-12-33-22-27-20(24)19-21(28-22)29(23(31)26-19)11-6-5-10-25-15-17-9-7-8-16(13-17)14-18(30)32-2/h7-9,13,25H,3-6,10-12,14-15H2,1-2H3,(H,26,31)(H2,24,27,28)
InChIKeyCPMKWGIOOZUIBR-UHFFFAOYSA-N
XLogP2.17
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]phenyl]acetate
CID 11706932
methyl 2-[3-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 11531154
methyl 2-[3-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 23158703
tert-butyl 4-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[[3-(2-methoxy-2-oxoethyl)phenyl]methyl]amino]-4-oxobutanoate
CID 24962064
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
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-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
methyl 2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[(2R)-2,3-dihydroxypropyl]sulfamoyl]phenyl]acetate
CID 11621196
2-[3-[(6-amino-8-oxo-2-pentoxy-7H-purin-9-yl)methyl]phenyl]acetic acid
CID 11610704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate (CID 11612236) is methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCNCc3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate?
The InChIKey is CPMKWGIOOZUIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-3-4-12-33-22-27-20(24)19-21(28-22)29(23(31)26-19)11-6-5-10-25-15-17-9-7-8-16(13-17)14-18(30)32-2/h7-9,13,25H,3-6,10-12,14-15H2,1-2H3,(H,26,31)(H2,24,27,28).
What are the key properties of methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate?
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate has a molecular weight of 456.55 g/mol, XLogP of 2.17, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate is sourced from PubChem (CID 11612236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).