Identita

O-Desphenyl Sofosbuvir

CAS 1233335-82-4 · C16H25FN3O9P

01Identita

Lazychem IDLC-23845
CAS RN1233335-82-4
PubChem CID129083214
Molecular formulaC16H25FN3O9P
Molecular weight453.4 g/mol
IUPAC nameIsopropyl ((((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)-L-alaninate
InChIKeyIPNWIJCJSQLNQC-BDQOCJAMSA-N

02Štruktúra a stereochémia

2D structurePubChem CID 129083214
Two-dimensional chemical structure of O-Desphenyl Sofosbuvir, CAS 1233335-82-4
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, has 5 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres5
Ring count2
Secondary amines0
Tertiary amines0
SMILESC[C@@H](C(=O)OC(C)C)NP(=O)(O)OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O
InChINeuvedené

03Stereochemistry

The published structure contains 5 defined and 1 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres5Structure assigned
Unassigned centres1Structure unspecified
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Stav v Indii

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Názvy a vzťahy

API a materské liečivo

Sofosbuvir

Nečistoty a súvisiace zlúčeniny

Názvy a vzťahy

  • O-Desphenyl Sofosbuvir
  • 1233335-82-4
  • (2S)-isopropyl 2-(((((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)amino)propanoate
  • [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-N-[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]phosphonamidic acid
  • Sofosbuvir Impurity 125
  • C16H25FN3O9P
  • SCHEMBL18800311
  • SCHEMBL20115220
  • SCHEMBL20249314
  • {[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}({[(2S)-1-oxo-1-(propan-2-yloxy)propan-2-yl]amino})phosphinic acid
  • N-[(2'R)-2'-Deoxy-2'-fluoro-2'-methyl-5'-uridylyl]-1-(1-methylethyl) Ester L-Alanine
  • CS-0010938

Nečistoty a súvisiace zlúčeniny

06Zdroje