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Home> Encyclopedia > Hot Product Listed   > PROTAX
130-49-4 structure

PROTAX

Iupac Name:[(2R,3R,4R,
5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]
dihydrogen phosphate
CAS No.:130-49-4
Molecular Weight:347.221221
Molecular Formula:C21H15N3O2S (isomer)
Names and Identifiers
Synonyms

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[(10R,11S)-10-[[[(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl]oxy]carbonyl]-3,8,13-trioxo-11,13-diphenyl-2,9-dioxa-4,12-diazatridec-1-yl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-,5-oxide, (5S,6R,7R)- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[[[[4-[2-(benzoylamino)-1-[[[6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl]oxy]carbonyl]-2-phenylethoxy]-4-oxobutyl]amino]carbonyl]oxy]methyl]-8-oxo-7-[(2-thienylacetyl)amino]-,5-oxide, [2aR-[2aa,4b,4ab,6b,9a[1R*(5S*,6R*,7R*),2S*],11a,12a,12aa,12ba]]- (9CI) PROTAX

Inchi
InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)
Canonical Smiles
C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)OP(=O)(O)O
Isomers Smiles
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O
Properties
Density
0.98
Vapour
4.06E-28mmHg at 25°C
Refractive Index
1.905
Flash Point
433.2°C
Safety and Handling
Safety Statements
WGK Germany 3 RTECS AU7480300
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:347.221221g/mol
  • Molecular Formula:C21H15N3O2S
  • XLogP3-AA:_2.1
  • Exact Mass:347.063084
  • Monoisotopic Mass:347.063084
  • Complexity:481
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:186
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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