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14443-37-9 molecular structure
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2-(methylsulfanyl)-9H-purine-6,8-diol

ChemBase ID: 295444
Molecular Formular: C6H6N4O2S
Molecular Mass: 198.20244
Monoisotopic Mass: 198.02114645
SMILES and InChIs

SMILES:
CSc1nc2c(c(n1)O)nc([nH]2)O
Canonical SMILES:
CSc1nc2[nH]c(nc2c(n1)O)O
InChI:
InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKey:
ABNKHLJAVYVWBF-UHFFFAOYSA-N

Cite this record

CBID:295444 http://www.chembase.cn/molecule-295444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-9H-purine-6,8-diol
IUPAC Traditional name
2-(methylsulfanyl)-9H-purine-6,8-diol
Synonyms
6,8-Dihydroxy-2-(methylmercapto)purine
6,8-Dihydroxy-2-(methylthio)purine
6,8-二羟基-2-甲硫基嘌呤
CAS Number
14443-37-9
MDL Number
MFCD00022637
PubChem SID
180680975
PubChem CID
229271

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 229271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.793626  H Acceptors
H Donor LogD (pH = 5.5) 1.681836 
LogD (pH = 7.4) 1.6665175  Log P 1.6820358 
Molar Refractivity 48.0389 cm3 Polarizability 18.429989 Å3
Polar Surface Area 94.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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