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5437-25-2 molecular structure
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9H-purine-2,6-dithiol

ChemBase ID: 72214
Molecular Formular: C5H4N4S2
Molecular Mass: 184.24206
Monoisotopic Mass: 183.98773815
SMILES and InChIs

SMILES:
n1c2c(c(nc1S)S)nc[nH]2
Canonical SMILES:
Sc1nc(S)c2c(n1)[nH]cn2
InChI:
InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey:
VQPMXSMUUILNFZ-UHFFFAOYSA-N

Cite this record

CBID:72214 http://www.chembase.cn/molecule-72214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-purine-2,6-dithiol
7H-purine-2,6-dithiol
IUPAC Traditional name
9H-purine-2,6-dithiol
2,6-dithiopurine
Synonyms
9H-Purine-2,6-dithiol
2,6-DIMERCAPTOPURINE
2,6-Dimercaptopurine
2,6-Purinedithiol
Dithioxanthine
2,6-Dimercaptopurine
2,6-Dithiopurine
2,6-二硫嘌呤
2,6-嘌呤二硫酚
二硫代黄嘌呤
2,6-二巯基嘌呤
CAS Number
5437-25-2
EC Number
226-608-8
MDL Number
MFCD00464894
MFCD00022644
PubChem SID
162037325
24888328
PubChem CID
1268252

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.379194  H Acceptors
H Donor LogD (pH = 5.5) 1.1150243 
LogD (pH = 7.4) 0.82485783  Log P 1.1206561 
Molar Refractivity 49.4847 cm3 Polarizability 18.355934 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>350 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
UO8475000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
90% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4N4S2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05211033 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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