7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione

C24H33ClN4O4S — CID 3109650

IUPAC7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
SMILESCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C24H33ClN4O4S/c1-3-4-5-6-7-8-9-14-34-24-26-21-20(22(31)27-23(32)28(21)2)29(24)15-18(30)16-33-19-12-10-17(25)11-13-19/h10-13,18,30H,3-9,14-16H2,1-2H3,(H,27,31,32)
InChIKeyXJDHIAKEWLDZHV-UHFFFAOYSA-N
MW509.07 g/mol
LogP4.36
Rot. Bonds14

About 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione

7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione (PubChem CID 3109650) has the molecular formula C24H33ClN4O4S and a molecular weight of 509.07 g/mol. Its IUPAC name is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
PubChem CID3109650
Molecular FormulaC24H33ClN4O4S
Molecular Weight509.07 g/mol
Exact Mass508.19
IUPAC Name7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
SMILESCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C24H33ClN4O4S/c1-3-4-5-6-7-8-9-14-34-24-26-21-20(22(31)27-23(32)28(21)2)29(24)15-18(30)16-33-19-12-10-17(25)11-13-19/h10-13,18,30H,3-9,14-16H2,1-2H3,(H,27,31,32)
InChIKeyXJDHIAKEWLDZHV-UHFFFAOYSA-N
XLogP4.36
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.07
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141
8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3119968
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
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-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
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-[[(2R)-2-ethylhexyl]amino]-3-methylpurine-2,6-dione
CID 41435157
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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione (CID 3109650) is 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione is CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione?
The InChIKey is XJDHIAKEWLDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4S/c1-3-4-5-6-7-8-9-14-34-24-26-21-20(22(31)27-23(32)28(21)2)29(24)15-18(30)16-33-19-12-10-17(25)11-13-19/h10-13,18,30H,3-9,14-16H2,1-2H3,(H,27,31,32).
What are the key properties of 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione?
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione has a molecular weight of 509.07 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3109650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).