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

C19H23N5O6S — CID 69475226

IUPAC[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCS(=O)(=O)c3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C19H23N5O6S/c1-3-4-9-29-18-22-16(20)15-17(23-18)24(19(26)21-15)8-10-31(27,28)14-7-5-6-13(11-14)30-12(2)25/h5-7,11H,3-4,8-10H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyXVSUZJXABHFIME-UHFFFAOYSA-N
MW449.49 g/mol
LogP1.28
Rot. Bonds9

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

[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate (PubChem CID 69475226) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
PubChem CID69475226
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC Name[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCS(=O)(=O)c3cccc(OC(C)=O)c3)c2n1
InChIInChI=1S/C19H23N5O6S/c1-3-4-9-29-18-22-16(20)15-17(23-18)24(19(26)21-15)8-10-31(27,28)14-7-5-6-13(11-14)30-12(2)25/h5-7,11H,3-4,8-10H2,1-2H3,(H,21,26)(H2,20,22,23)
InChIKeyXVSUZJXABHFIME-UHFFFAOYSA-N
XLogP1.28
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl-[3-(dimethylamino)propyl]amino]methyl]phenyl] acetate
CID 69121544
[3-[[[5-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)pentan-2-yl]amino]methyl]phenyl] acetate
CID 69121149
[3-[[[6-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-1-(dimethylamino)hexan-3-yl]amino]methyl]phenyl] acetate
CID 69121542
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
CID 11705634
[3-[[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethyl-(2-hydroxyethyl)amino]methyl]phenyl] propanoate
CID 91052886
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
6-amino-2-butoxy-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 22928916
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-[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butyl-[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]acetate
CID 23158516
methyl 2-[3-[[4-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)butylamino]methyl]phenyl]acetate
CID 11612236
2-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethoxy]benzoic acid
CID 58942868
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 [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate?
The IUPAC name of [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate (CID 69475226) is [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate.
What is the SMILES notation for [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate?
The canonical SMILES for [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCS(=O)(=O)c3cccc(OC(C)=O)c3)c2n1.
What is the InChIKey of [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate?
The InChIKey is XVSUZJXABHFIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S/c1-3-4-9-29-18-22-16(20)15-17(23-18)24(19(26)21-15)8-10-31(27,28)14-7-5-6-13(11-14)30-12(2)25/h5-7,11H,3-4,8-10H2,1-2H3,(H,21,26)(H2,20,22,23).
What are the key properties of [3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate?
[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfonyl]phenyl] acetate has a molecular weight of 449.49 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 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)ethylsulfonyl]phenyl] acetate is sourced from PubChem (CID 69475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).