8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

C25H36N4O4S — CID 3119968

IUPAC8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C25H36N4O4S/c1-3-4-5-6-7-8-9-13-16-34-25-26-22-21(23(31)27-24(32)28(22)2)29(25)17-19(30)18-33-20-14-11-10-12-15-20/h10-12,14-15,19,30H,3-9,13,16-18H2,1-2H3,(H,27,31,32)
InChIKeyTVKMQNOSZSJUCW-UHFFFAOYSA-N
MW488.65 g/mol
LogP4.10
Rot. Bonds15

About 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione

8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 3119968) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
PubChem CID3119968
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1
InChIInChI=1S/C25H36N4O4S/c1-3-4-5-6-7-8-9-13-16-34-25-26-22-21(23(31)27-24(32)28(22)2)29(25)17-19(30)18-33-20-14-11-10-12-15-20/h10-12,14-15,19,30H,3-9,13,16-18H2,1-2H3,(H,27,31,32)
InChIKeyTVKMQNOSZSJUCW-UHFFFAOYSA-N
XLogP4.10
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3825141
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-nonylsulfanylpurine-2,6-dione
CID 3109650
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione
CID 7008995
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692702
8-[[(2R)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methylpurine-2,6-dione
CID 40692701
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945

Frequently Asked Questions

What is the IUPAC name of 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione (CID 3119968) is 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccccc1.
What is the InChIKey of 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is TVKMQNOSZSJUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-3-4-5-6-7-8-9-13-16-34-25-26-22-21(23(31)27-24(32)28(22)2)29(25)17-19(30)18-33-20-14-11-10-12-15-20/h10-12,14-15,19,30H,3-9,13,16-18H2,1-2H3,(H,27,31,32).
What are the key properties of 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione?
8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 488.65 g/mol, XLogP of 4.10, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-decylsulfanyl-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3119968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).