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27089-56-1 molecular structure
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2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one

ChemBase ID: 131810
Molecular Formular: C8H11N3O5S
Molecular Mass: 261.25504
Monoisotopic Mass: 261.04194147
SMILES and InChIs

SMILES:
c1c(=O)[nH]c(=S)n(n1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc(=O)[nH]c1=S
InChI:
InChI=1S/C8H11N3O5S/c12-2-3-5(14)6(15)7(16-3)11-8(17)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,17)/t3-,5-,6-,7-/m1/s1
InChIKey:
TVCBDTCUOVDLNZ-SHUUEZRQSA-N

Cite this record

CBID:131810 http://www.chembase.cn/molecule-131810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
IUPAC Traditional name
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylidene-4H-1,2,4-triazin-5-one
Synonyms
6-Aza-2-thiouridine
2-Thio-6-azauridine
6-氮杂-2-硫代尿苷
2-硫代-6-氮杂尿苷
CAS Number
27089-56-1
EC Number
248-218-7
MDL Number
MFCD00006473
PubChem SID
162226087
24900124
PubChem CID
2802520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2802520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.400866  H Acceptors
H Donor LogD (pH = 5.5) -1.5074964 
LogD (pH = 7.4) -1.7978197  Log P -1.502136 
Molar Refractivity 58.6091 cm3 Polarizability 23.30011 Å3
Polar Surface Area 114.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
off-white to light yellow expand Show data source
Melting Point
201-203 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C8H11N3O5S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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