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

C19H23ClN4O4S — CID 3107961

IUPAC8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-4-11(2)29-19-21-16-15(17(26)22-18(27)23(16)3)24(19)9-13(25)10-28-14-7-5-12(20)6-8-14/h5-8,11,13,25H,4,9-10H2,1-3H3,(H,22,26,27)
InChIKeyIBBXUMWEWWIKAS-UHFFFAOYSA-N
MW438.94 g/mol
LogP2.41
Rot. Bonds8

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

8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (PubChem CID 3107961) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
PubChem CID3107961
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN4O4S/c1-4-11(2)29-19-21-16-15(17(26)22-18(27)23(16)3)24(19)9-13(25)10-28-14-7-5-12(20)6-8-14/h5-8,11,13,25H,4,9-10H2,1-3H3,(H,22,26,27)
InChIKeyIBBXUMWEWWIKAS-UHFFFAOYSA-N
XLogP2.41
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
8-[(2R)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 1114990
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
CID 1114991
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 41435141
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-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]-3-methyl-8-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 92904925
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione (CID 3107961) is 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is IBBXUMWEWWIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-4-11(2)29-19-21-16-15(17(26)22-18(27)23(16)3)24(19)9-13(25)10-28-14-7-5-12(20)6-8-14/h5-8,11,13,25H,4,9-10H2,1-3H3,(H,22,26,27).
What are the key properties of 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione?
8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 438.94 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3107961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).