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BAS 00758994 structure
BAS 00758994 structure

BAS 00758994

Iupac Name:[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CAS No.: 7277-98-7
Molecular Weight:607.352
Modify Date.: 2022-03-27 01:36
1. Names and Identifiers
1.1 Name
BAS 00758994
1.2 Synonyms

2-((3-cyano-6-(4-methoxyphenyl)-4-phenylpyridin-2-yl)thio)-n-(4-nitrophenyl)acetamide 2-[3-cyano-6-(4-methoxyphenyl)-4-phenylpyridin-2-yl]sulfanyl-n-(4-nitrophenyl)acetamide 2-[3-cyano-6-(4-methoxy-phenyl)-4-phenyl-pyridin-2-ylsulfanyl]-n-(4-nitro-phenyl)-acetamide AK511364 AKOS000568340 MCULE-5335698939 ZINC6157022

1.3 CAS No.
7277-98-7
1.4 CID
23700
1.5 Molecular Formula
C17H25NO2 (isomer)
1.6 Inchi
InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1
1.7 InChkey
LFTYTUAZOPRMMI-NESSUJCYSA-N
1.8 Canonical Smiles
CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
1.9 Isomers Smiles
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
2. Properties
3.1 Refractive index
1.614
3.1 Precise Quality
607.08200
3.1 PSA
325.48000
3.1 logP
-4.25900
3. 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

4. Computational chemical data
  • Molecular Weight: 607.352g/mol
  • Molecular Formula: C17H25NO2
  • Compound Is Canonicalized: True
  • XLogP3-AA: _6.6
  • Exact Mass: 607.08157040
  • Monoisotopic Mass: 607.08157040
  • Complexity: 1080
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 17
  • Topological Polar Surface Area: 300
  • Heavy Atom Count: 39
  • Defined Atom Stereocenter Count: 9
  • 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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