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Home> Hot Product Listed D   > D-myo-Inositol,1-(trihydrogen diphosphate)
1365272-78-1 structure

D-myo-Inositol,1-(trihydrogen diphosphate)

Iupac Name:2-bromo-6-phenylmethoxybenzonitrile
CAS No.:1365272-78-1
Molecular Weight:288.144
Molecular Formula:C13H11N3O2 (isomer)
Names and Identifiers
Synonyms

(2s,3r,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl trihydrogen diphosphate [(2s,3s,5r,6s)-2,3,4,5,6-pentahydroxycyclohexyl] phosphono hydrogen phosphate [hydroxy([(2s,3r,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphoryl]oxyphosphonic acid AC1L4SFP AC1Q6SGS CA010485 CTK5A4170 d-myo-inositol, 1-(trihydrogen diphosphate) hydroxy-[(2r,3s,5r,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-phosphoryl]oxyphosphonic acid inositol-1-pyrophosphate myo-inositol-1-pyrophosphate myo-Inositol1-pyrophosphate SCHEMBL267294

Inchi
InChI=1S/C14H10BrNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
InChkey
QBZNMDIDJAEKDF-UHFFFAOYSA-N
Canonical Smiles
C1=CC=C(C=C1)COC2=C(C(=CC=C2)Br)C#N
Properties
Density
1.501
Computational chemical data
  • Molecular Weight:288.144g/mol
  • Molecular Formula:C13H11N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:286.995
  • Monoisotopic Mass:286.995
  • Complexity:279
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:33A^2
  • Heavy Atom Count:17
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByIAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBAAAABrAShmAIwBoAABACQ BiBCAAAiCAAgIAQIiAAGCKgMpiKEMRqCOCCkwBEIqh+AwCAOAAAAAIAIgAAAAAABABEAAAAAAAAA AA==
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