8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

C22H20BrClN4O4S — CID 3109663

IUPAC8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc(Br)c1)n2CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN4O4S/c1-27-19-18(20(30)26-21(27)31)28(10-16(29)11-32-17-7-5-15(24)6-8-17)22(25-19)33-12-13-3-2-4-14(23)9-13/h2-9,16,29H,10-12H2,1H3,(H,26,30,31)
InChIKeySJFOAFSQCPUYNG-UHFFFAOYSA-N
MW551.85 g/mol
LogP3.57
Rot. Bonds8

About 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione

8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 3109663) has the molecular formula C22H20BrClN4O4S and a molecular weight of 551.85 g/mol. Its IUPAC name is 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID3109663
Molecular FormulaC22H20BrClN4O4S
Molecular Weight551.85 g/mol
Exact Mass550.01
IUPAC Name8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc(Br)c1)n2CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClN4O4S/c1-27-19-18(20(30)26-21(27)31)28(10-16(29)11-32-17-7-5-15(24)6-8-17)22(25-19)33-12-13-3-2-4-14(23)9-13/h2-9,16,29H,10-12H2,1H3,(H,26,30,31)
InChIKeySJFOAFSQCPUYNG-UHFFFAOYSA-N
XLogP3.57
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.85
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3-ethylphenoxy)-3-methylpurine-2,6-dione
CID 119056763
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 92904925
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(3,4-dimethylphenoxy)-3-methylpurine-2,6-dione
CID 124906797

Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 3109663) is 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCc1cccc(Br)c1)n2CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is SJFOAFSQCPUYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O4S/c1-27-19-18(20(30)26-21(27)31)28(10-16(29)11-32-17-7-5-15(24)6-8-17)22(25-19)33-12-13-3-2-4-14(23)9-13/h2-9,16,29H,10-12H2,1H3,(H,26,30,31).
What are the key properties of 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 551.85 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3109663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).