[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate

C23H32N6O5 — CID 91052886

IUPAC[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCO)Cc3cccc(OC(=O)CC)c3)c2n1
InChIInChI=1S/C23H32N6O5/c1-3-5-13-33-22-26-20(24)19-21(27-22)29(23(32)25-19)10-9-28(11-12-30)15-16-7-6-8-17(14-16)34-18(31)4-2/h6-8,14,30H,3-5,9-13,15H2,1-2H3,(H,25,32)(H2,24,26,27)
InChIKeyAQFLALFPQFWBOO-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.69
Rot. Bonds13

About [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate

[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate (PubChem CID 91052886) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
PubChem CID91052886
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCO)Cc3cccc(OC(=O)CC)c3)c2n1
InChIInChI=1S/C23H32N6O5/c1-3-5-13-33-22-26-20(24)19-21(27-22)29(23(32)25-19)10-9-28(11-12-30)15-16-7-6-8-17(14-16)34-18(31)4-2/h6-8,14,30H,3-5,9-13,15H2,1-2H3,(H,25,32)(H2,24,26,27)
InChIKeyAQFLALFPQFWBOO-UHFFFAOYSA-N
XLogP1.69
TPSA148.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.69
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-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
2-[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(methylamino)propyl]amino]methyl]phenyl]acetic acid
CID 68927873
[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
CID 69121542
2-[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-methoxyethyl)amino]methyl]-4-ethylphenyl]acetic acid
CID 67404691
[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
CID 69475226
[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
CID 69121149
3-(diethylamino)propyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 23158692
2-hydroxyethyl 2-[3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]acetate
CID 11604054
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
6-amino-9-[[4-[[bis[2-(diethylamino)ethyl]amino]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 25072723
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
2-[3-[[2-(6-amino-2-butoxy-8-methoxypurin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl]propanoic acid
CID 67389642

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate?
The IUPAC name of [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate (CID 91052886) is [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate.
What is the SMILES notation for [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate?
The canonical SMILES for [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate is CCCCOc1nc(N)c2[nH]c(=O)n(CCN(CCO)Cc3cccc(OC(=O)CC)c3)c2n1.
What is the InChIKey of [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate?
The InChIKey is AQFLALFPQFWBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-3-5-13-33-22-26-20(24)19-21(27-22)29(23(32)25-19)10-9-28(11-12-30)15-16-7-6-8-17(14-16)34-18(31)4-2/h6-8,14,30H,3-5,9-13,15H2,1-2H3,(H,25,32)(H2,24,26,27).
What are the key properties of [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate?
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate has a molecular weight of 472.55 g/mol, XLogP of 1.69, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate is sourced from PubChem (CID 91052886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).