N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide

C24H30N6O4S — CID 166788889

IUPACN-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
SMILESCCOC(C)(C)CCNC(=O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1CCO
InChIInChI=1S/C24H30N6O4S/c1-4-34-24(2,3)10-11-25-18(32)15-35-23-27-19-20(29(23)12-13-31)28-22-26-17(14-30(22)21(19)33)16-8-6-5-7-9-16/h5-9,14,31H,4,10-13,15H2,1-3H3,(H,25,32)(H,26,28)
InChIKeyLJTFRRVKJMTUQG-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.45
Rot. Bonds11

About N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide

N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide (PubChem CID 166788889) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
PubChem CID166788889
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC NameN-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide
SMILESCCOC(C)(C)CCNC(=O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1CCO
InChIInChI=1S/C24H30N6O4S/c1-4-34-24(2,3)10-11-25-18(32)15-35-23-27-19-20(29(23)12-13-31)28-22-26-17(14-30(22)21(19)33)16-8-6-5-7-9-16/h5-9,14,31H,4,10-13,15H2,1-3H3,(H,25,32)(H,26,28)
InChIKeyLJTFRRVKJMTUQG-UHFFFAOYSA-N
XLogP2.45
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide (CID 166788889) is N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide is CCOC(C)(C)CCNC(=O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1CCO.
What is the InChIKey of N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide?
The InChIKey is LJTFRRVKJMTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-4-34-24(2,3)10-11-25-18(32)15-35-23-27-19-20(29(23)12-13-31)28-22-26-17(14-30(22)21(19)33)16-8-6-5-7-9-16/h5-9,14,31H,4,10-13,15H2,1-3H3,(H,25,32)(H,26,28).
What are the key properties of N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide?
N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 2.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-3-methylbutyl)-2-[[3-(2-hydroxyethyl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 166788889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).