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

C17H19ClN4O5S — CID 7008995

IUPAC7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O5S/c1-21-14-13(15(25)20-16(21)26)22(17(19-14)28-7-6-23)8-11(24)9-27-12-4-2-10(18)3-5-12/h2-5,11,23-24H,6-9H2,1H3,(H,20,25,26)/t11-/m0/s1
InChIKeyFWQMDOSXYJXLOZ-NSHDSACASA-N
MW426.88 g/mol
LogP0.60
Rot. Bonds8

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

7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione (PubChem CID 7008995) has the molecular formula C17H19ClN4O5S and a molecular weight of 426.88 g/mol. Its IUPAC name is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
PubChem CID7008995
Molecular FormulaC17H19ClN4O5S
Molecular Weight426.88 g/mol
Exact Mass426.08
IUPAC Name7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@H](O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O5S/c1-21-14-13(15(25)20-16(21)26)22(17(19-14)28-7-6-23)8-11(24)9-27-12-4-2-10(18)3-5-12/h2-5,11,23-24H,6-9H2,1H3,(H,20,25,26)/t11-/m0/s1
InChIKeyFWQMDOSXYJXLOZ-NSHDSACASA-N
XLogP0.60
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3107961
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
8-[(3-bromophenyl)methylsulfanyl]-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3109663
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 92904925
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986999
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylpurine-2,6-dione
CID 986997
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 41435151
8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3119968
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 980812

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione (CID 7008995) is 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(SCCO)n2C[C@H](O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
The InChIKey is FWQMDOSXYJXLOZ-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4O5S/c1-21-14-13(15(25)20-16(21)26)22(17(19-14)28-7-6-23)8-11(24)9-27-12-4-2-10(18)3-5-12/h2-5,11,23-24H,6-9H2,1H3,(H,20,25,26)/t11-/m0/s1.
What are the key properties of 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione?
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione has a molecular weight of 426.88 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 7008995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).