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6466-43-9 molecular structure
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8-[(benzylsulfanyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 154392
Molecular Formular: C15H16N4O2S
Molecular Mass: 316.37814
Monoisotopic Mass: 316.09939677
SMILES and InChIs

SMILES:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CSCc1ccccc1
Canonical SMILES:
Cn1c2nc([nH]c2c(=O)n(c1=O)C)CSCc1ccccc1
InChI:
InChI=1S/C15H16N4O2S/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKey:
FEHAMBYTUPDFJE-UHFFFAOYSA-N

Cite this record

CBID:154392 http://www.chembase.cn/molecule-154392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(benzylsulfanyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
8-[(benzylsulfanyl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
Synonyms
8-Benzylsulfanylmethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-[(Benzylthio)methyl]theophylline
Theophylline, 8-[(benzylthio)methyl]
TPBM
CAS Number
6466-43-9
MDL Number
MFCD11114397
PubChem SID
162248531
PubChem CID
262425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T5202 external link Add to cart Please log in.
Data Source Data ID
PubChem 262425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1661725  H Acceptors
H Donor LogD (pH = 5.5) 1.5798914 
LogD (pH = 7.4) 1.2372806  Log P 1.5880128 
Molar Refractivity 86.5172 cm3 Polarizability 32.344296 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
white to off-white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H16N4O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T5202 external link
Biochem/physiol Actions
TPBM is a potent inhibitor of estrogen receptor α via blocking ERα binding to consensus estrogen response element (cERE) DNA. Estrogen receptor α (ERα) plays an important role in several human cancers. Current ERα antagonists bind in the receptor ligand binding pocket and compete for binding with estrogenic ligands. TPBM instead inhibits ERα via binding to consensus estrogen response element (cERE) DNA. TPBM is not toxic to cells and does not effect estrogen-independent cell growth. TPBM does not act by chelating the zinc in ERs zinc fingers and differs from known ERα inhibitors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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