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85-31-4 molecular structure
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2-(2-amino-6-sulfanyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

ChemBase ID: 104291
Molecular Formular: C10H13N5O4S
Molecular Mass: 299.30632
Monoisotopic Mass: 299.06882492
SMILES and InChIs

SMILES:
Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(S)n1
Canonical SMILES:
OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2S
InChI:
InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
InChIKey:
OTDJAMXESTUWLO-UHFFFAOYSA-N

Cite this record

CBID:104291 http://www.chembase.cn/molecule-104291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-6-sulfanyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
IUPAC Traditional name
thioguanosine
Synonyms
2-Amino-6-mercaptopurine riboside
6-Mercapto-2-aminopurine riboside
6-Thioguanosine
6-MERCAPTOGUANOSINE
CAS Number
85-31-4
EC Number
201-597-2
PubChem SID
162091876
PubChem CID
3938248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02155352 external link Add to cart Please log in.
Data Source Data ID
PubChem 3938248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4658365  H Acceptors
H Donor LogD (pH = 5.5) -1.4187082 
LogD (pH = 7.4) -1.575946  Log P -1.3189707 
Molar Refractivity 71.1514 cm3 Polarizability 27.609694 Å3
Polar Surface Area 139.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UP0200000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155352 external link
(2-Amino-6-mercaptopurine riboside; 6-Mercapto-2-aminopurine riboside; 6-Thioguanosine) Yellow-green crystals.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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