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Home> Hot Product Listed S   > SCHEMBL3690721
133-92-6 structure

SCHEMBL3690721

Iupac Name:(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol;sulfuric acid
CAS No.:133-92-6
Molecular Weight:582.575
Molecular Formula:C18H25FN2O (isomer)
Names and Identifiers
Synonyms

1233326-35-6 3-butyrylpyrazolo[1,5-a]pyridine-5-carbonitrile

Inchi
InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16?,17-,18-;/m1./s1
InChkey
OOYGSFOGFJDDHP-HGBJQEFVSA-N
Canonical Smiles
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N.OS(=O)(=O)O
Properties
Melting Point
250 oC
Vapour
0mmHg at 25°C
Refractive Index
117.5 ° (C=1, H2O)
Safety and Handling
Risk Statements
R61
Safety Statements
22-24/25-45
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 133-92-6 EC: SCHEMBL3690721 ·ECHA C&L Inventory for CAS: CAS: 133-92-6 EC: SCHEMBL3690721
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:582.575g/mol
  • Molecular Formula:C18H25FN2O
  • Compound Is Canonicalized:True
  • Exact Mass:582.205
  • Monoisotopic Mass:582.205
  • Complexity:720
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:13
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:366A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:14
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7vABAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABoAA AAAAADAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAA AA==
 
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