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

C20H26N6O6S — CID 11705634

IUPACmethyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCNS(=O)(=O)c3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C20H26N6O6S/c1-3-4-10-32-19-24-17(21)16-18(25-19)26(20(28)23-16)9-8-22-33(29,30)14-7-5-6-13(11-14)12-15(27)31-2/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,23,28)(H2,21,24,25)
InChIKeyMOTBQKQNYMTCGD-UHFFFAOYSA-N
MW478.53 g/mol
LogP0.57
Rot. Bonds11

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

methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate (PubChem CID 11705634) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
PubChem CID11705634
Molecular FormulaC20H26N6O6S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Namemethyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCNS(=O)(=O)c3cccc(CC(=O)OC)c3)c2n1
InChIInChI=1S/C20H26N6O6S/c1-3-4-10-32-19-24-17(21)16-18(25-19)26(20(28)23-16)9-8-22-33(29,30)14-7-5-6-13(11-14)12-15(27)31-2/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,23,28)(H2,21,24,25)
InChIKeyMOTBQKQNYMTCGD-UHFFFAOYSA-N
XLogP0.57
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate (CID 11705634) is methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(CCNS(=O)(=O)c3cccc(CC(=O)OC)c3)c2n1.
What is the InChIKey of methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate?
The InChIKey is MOTBQKQNYMTCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6S/c1-3-4-10-32-19-24-17(21)16-18(25-19)26(20(28)23-16)9-8-22-33(29,30)14-7-5-6-13(11-14)12-15(27)31-2/h5-7,11,22H,3-4,8-10,12H2,1-2H3,(H,23,28)(H2,21,24,25).
What are the key properties of methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate?
methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate has a molecular weight of 478.53 g/mol, XLogP of 0.57, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)ethylsulfamoyl]phenyl]acetate is sourced from PubChem (CID 11705634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).