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15986-32-0 molecular structure
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2,8-disulfanyl-7H-purin-6-ol

ChemBase ID: 102424
Molecular Formular: C5H4N4OS2
Molecular Mass: 200.24146
Monoisotopic Mass: 199.98265277
SMILES and InChIs

SMILES:
Oc1c2[nH]c(S)nc2nc(S)n1
Canonical SMILES:
Sc1nc(O)c2c(n1)nc([nH]2)S
InChI:
InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey:
NDSUZZIWNBVBKW-UHFFFAOYSA-N

Cite this record

CBID:102424 http://www.chembase.cn/molecule-102424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,8-disulfanyl-7H-purin-6-ol
IUPAC Traditional name
purine-6-ol, 2,8-dimercapto-
Synonyms
2,8-Dithiohypoxanthine
2,8-DIMERCAPTO-6-HYDROXYPURINE
2,8-DITHIO-6-OXYPURINE
6-Hydroxy-2,8-dimercaptopurine
2,8-DIMERCAPTO-6-HYDROXYPURINE
2,8-二硫基-6-羟基嘌呤
CAS Number
15986-32-0
EC Number
240-120-2
MDL Number
MFCD00047144
PubChem SID
162090271
PubChem CID
2366465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2366465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.150884  H Acceptors
H Donor LogD (pH = 5.5) 1.4923495 
LogD (pH = 7.4) 1.1011195  Log P 1.5013407 
Molar Refractivity 50.9389 cm3 Polarizability 19.006746 Å3
Polar Surface Area 74.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>320°C expand Show data source
RTECS
UO9050000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download 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
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205033 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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