[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate

C25H37N7O4 — CID 69121149

IUPAC[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CN(C)C)NCc3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C25H37N7O4/c1-5-6-13-35-24-29-22(26)21-23(30-24)32(25(34)28-21)12-8-10-19(16-31(3)4)27-15-18-9-7-11-20(14-18)36-17(2)33/h7,9,11,14,19,27H,5-6,8,10,12-13,15-16H2,1-4H3,(H,28,34)(H2,26,29,30)
InChIKeyZWSUXUSJXIYYHI-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.31
Rot. Bonds14

About [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate

[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate (PubChem CID 69121149) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
PubChem CID69121149
Molecular FormulaC25H37N7O4
Molecular Weight499.62 g/mol
Exact Mass499.29
IUPAC Name[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CN(C)C)NCc3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C25H37N7O4/c1-5-6-13-35-24-29-22(26)21-23(30-24)32(25(34)28-21)12-8-10-19(16-31(3)4)27-15-18-9-7-11-20(14-18)36-17(2)33/h7,9,11,14,19,27H,5-6,8,10,12-13,15-16H2,1-4H3,(H,28,34)(H2,26,29,30)
InChIKeyZWSUXUSJXIYYHI-UHFFFAOYSA-N
XLogP2.31
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate with MolForge

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

Launch Full Analysis

Related Compounds

[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
CID 69121542
[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
CID 69475226
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propylamino]methyl]phenyl]propanoic acid
CID 66781805
6-amino-2-butoxy-9-[[3-[3-(methylaminomethyl)phenoxy]phenyl]methyl]-7H-purin-8-one
CID 154702443
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
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
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2-[3-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate
CID 23158516

Frequently Asked Questions

What is the IUPAC name of [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate?
The IUPAC name of [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate (CID 69121149) is [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate?
The canonical SMILES for [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCCC(CN(C)C)NCc3cccc(OC(C)=O)c3)c2n1.
What is the InChIKey of [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate?
The InChIKey is ZWSUXUSJXIYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-5-6-13-35-24-29-22(26)21-23(30-24)32(25(34)28-21)12-8-10-19(16-31(3)4)27-15-18-9-7-11-20(14-18)36-17(2)33/h7,9,11,14,19,27H,5-6,8,10,12-13,15-16H2,1-4H3,(H,28,34)(H2,26,29,30).
What are the key properties of [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate?
[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate has a molecular weight of 499.62 g/mol, XLogP of 2.31, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate is sourced from PubChem (CID 69121149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).