ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate

C20H25BrN4O6S — CID 78303392

IUPACethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O6S/c1-4-30-18(28)11(2)32-20-22-16-15(17(27)23-19(29)24(16)3)25(20)9-13(26)10-31-14-7-5-12(21)6-8-14/h5-8,11,13,15-16,26H,4,9-10H2,1-3H3,(H,23,27,29)
InChIKeyAPGLLPIDNJUMOE-UHFFFAOYSA-N
MW529.41 g/mol
LogP1.42
Rot. Bonds8

About ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate

ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate (PubChem CID 78303392) has the molecular formula C20H25BrN4O6S and a molecular weight of 529.41 g/mol. Its IUPAC name is ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
PubChem CID78303392
Molecular FormulaC20H25BrN4O6S
Molecular Weight529.41 g/mol
Exact Mass528.07
IUPAC Nameethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O6S/c1-4-30-18(28)11(2)32-20-22-16-15(17(27)23-19(29)24(16)3)25(20)9-13(26)10-31-14-7-5-12(21)6-8-14/h5-8,11,13,15-16,26H,4,9-10H2,1-3H3,(H,23,27,29)
InChIKeyAPGLLPIDNJUMOE-UHFFFAOYSA-N
XLogP1.42
TPSA120.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate with MolForge

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Related Compounds

ethyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate
CID 74472215
8-bromo-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78202269
pentyl 2-[[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 74692693
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
8-anilino-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212981
7-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74693285
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 73448820
8-(cyclohexylamino)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327828
7-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 74733544
3-methyl-7-(2-methylprop-2-enyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78343046
8-bromo-7-(2,3-dihydroxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate (CID 78303392) is ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate is CCOC(=O)C(C)SC1=NC2C(C(=O)NC(=O)N2C)N1CC(O)COc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate?
The InChIKey is APGLLPIDNJUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O6S/c1-4-30-18(28)11(2)32-20-22-16-15(17(27)23-19(29)24(16)3)25(20)9-13(26)10-31-14-7-5-12(21)6-8-14/h5-8,11,13,15-16,26H,4,9-10H2,1-3H3,(H,23,27,29).
What are the key properties of ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate?
ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate has a molecular weight of 529.41 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[3-(4-bromophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]propanoate is sourced from PubChem (CID 78303392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).