ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

C23H27BrN4O6S — CID 16739530

IUPACethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(SC(CC)C(=O)OCC)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H27BrN4O6S/c1-5-16(21(31)34-7-3)35-22-25-19-18(27(22)12-14-9-8-10-15(24)11-14)20(30)28(23(32)26(19)4)13-17(29)33-6-2/h8-11,16H,5-7,12-13H2,1-4H3
InChIKeyAPHSKKLGKIONKB-UHFFFAOYSA-N
MW567.46 g/mol
LogP2.70
Rot. Bonds10

About ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate

ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (PubChem CID 16739530) has the molecular formula C23H27BrN4O6S and a molecular weight of 567.46 g/mol. Its IUPAC name is ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
PubChem CID16739530
Molecular FormulaC23H27BrN4O6S
Molecular Weight567.46 g/mol
Exact Mass566.08
IUPAC Nameethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(SC(CC)C(=O)OCC)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C23H27BrN4O6S/c1-5-16(21(31)34-7-3)35-22-25-19-18(27(22)12-14-9-8-10-15(24)11-14)20(30)28(23(32)26(19)4)13-17(29)33-6-2/h8-11,16H,5-7,12-13H2,1-4H3
InChIKeyAPHSKKLGKIONKB-UHFFFAOYSA-N
XLogP2.70
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate (CID 16739530) is ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is CCOC(=O)Cn1c(=O)c2c(nc(SC(CC)C(=O)OCC)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
The InChIKey is APHSKKLGKIONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O6S/c1-5-16(21(31)34-7-3)35-22-25-19-18(27(22)12-14-9-8-10-15(24)11-14)20(30)28(23(32)26(19)4)13-17(29)33-6-2/h8-11,16H,5-7,12-13H2,1-4H3.
What are the key properties of ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate?
ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate has a molecular weight of 567.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(3-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoate is sourced from PubChem (CID 16739530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).