8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione

C23H24N4O4S — CID 7853100

IUPAC8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
SMILESC/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C23H24N4O4S/c1-3-4-12-32-23-24-20-19(21(29)25-22(30)26(20)2)27(23)13-16(28)14-31-18-11-7-9-15-8-5-6-10-17(15)18/h3-11,16,28H,12-14H2,1-2H3,(H,25,29,30)/b4-3+/t16-/m1/s1
InChIKeyDRLRLEXUWPGTMR-QDLOVBKTSA-N
MW452.54 g/mol
LogP2.68
Rot. Bonds8

About 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione

8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione (PubChem CID 7853100) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
PubChem CID7853100
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione
SMILESC/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12
InChIInChI=1S/C23H24N4O4S/c1-3-4-12-32-23-24-20-19(21(29)25-22(30)26(20)2)27(23)13-16(28)14-31-18-11-7-9-15-8-5-6-10-17(15)18/h3-11,16,28H,12-14H2,1-2H3,(H,25,29,30)/b4-3+/t16-/m1/s1
InChIKeyDRLRLEXUWPGTMR-QDLOVBKTSA-N
XLogP2.68
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione with MolForge

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Related Compounds

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
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
CID 41476012
8-[(2R)-2,3-dihydroxypropyl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 41036449
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-propylsulfanylpurine-2,6-dione
CID 3107976
8-[(2S)-butan-2-yl]sulfanyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981063
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
2-[7-[(2S)-2-hydroxy-3-phenoxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
CID 99806521
8-benzylsulfanyl-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 3799192
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
7-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 99806377

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione (CID 7853100) is 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione is C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1cccc2ccccc12.
What is the InChIKey of 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?
The InChIKey is DRLRLEXUWPGTMR-QDLOVBKTSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-3-4-12-32-23-24-20-19(21(29)25-22(30)26(20)2)27(23)13-16(28)14-31-18-11-7-9-15-8-5-6-10-17(15)18/h3-11,16,28H,12-14H2,1-2H3,(H,25,29,30)/b4-3+/t16-/m1/s1.
What are the key properties of 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione?
8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione has a molecular weight of 452.54 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-but-2-enyl]sulfanyl-7-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 7853100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).