S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate

C12H14N4O3S — CID 170480902

IUPACS-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H14N4O3S/c1-7(17)20-6-4-3-5-8-13-9-10(14-8)16(2)12(19)15-11(9)18/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,18,19)
InChIKeyUOEXOWBDKMMNFF-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.63
Rot. Bonds4

About S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate

S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate (PubChem CID 170480902) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
PubChem CID170480902
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC NameS-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H14N4O3S/c1-7(17)20-6-4-3-5-8-13-9-10(14-8)16(2)12(19)15-11(9)18/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,18,19)
InChIKeyUOEXOWBDKMMNFF-UHFFFAOYSA-N
XLogP0.63
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 170498215
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805396
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(1,2-dihydroxy-3-sulfanylpropyl)-3-methyl-7H-purine-2,6-dione
CID 170820689
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
CID 43840163
S-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl] ethanethioate
CID 170479775

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate (CID 170480902) is S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate?
The InChIKey is UOEXOWBDKMMNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7(17)20-6-4-3-5-8-13-9-10(14-8)16(2)12(19)15-11(9)18/h3,5H,4,6H2,1-2H3,(H,13,14)(H,15,18,19).
What are the key properties of S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate?
S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate has a molecular weight of 294.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170480902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).