Chemical identity

Isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)-4-Fluoro-3-Hydroxy-4-Methyltetrahydrofuran-2-Yl)Methoxy)(Phenoxy)Phosphoryl)-D-Alaninate

CAS 1496552-28-3 · C22H29FN3O9P

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-17588
PubChem CID90055712
NameIsopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)-4-Fluoro-3-Hydroxy-4-Methyltetrahydrofuran-2-Yl)Methoxy)(Phenoxy)Phosphoryl)-D-Alaninate
CAS RN1496552-28-3
Molecular formulaC22H29FN3O9P
Molecular weight529.46 g/mol
IUPAC nameIsopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)-4-Fluoro-3-Hydroxy-4-Methyltetrahydrofuran-2-Yl)Methoxy)(Phenoxy)Phosphoryl)-D-Alaninate
InChIKeyTTZHDVOVKQGIBA-MOLXTFABSA-N

02Structure identifiers

2D structurePubChem CID 90055712
2D structure: Isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)-4-Fluoro-3-Hydroxy-4-Methyltetrahydrofuran-2-Yl)Methoxy)(Phenoxy)Phosphoryl)-D-Alaninate, CAS 1496552-28-3
Structure of Isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-Dihydropyrimidin-1(2H)-Yl)-4-Fluoro-3-Hydroxy-4-Methyltetrahydrofuran-2-Yl)Methoxy)(Phenoxy)Phosphoryl)-D-Alaninate (CAS 1496552-28-3). LazyChem record. Source identity: PubChem CID 90055712. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC22H29FN3O9P
InChIKeyTTZHDVOVKQGIBA-MOLXTFABSA-N
Ring count3
Defined stereocentres6
Unassigned stereocentres0
SMILESC[C@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
InChIInChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16-,18-,20-,22-,36+/m1/s1

03Stereochemistry

The published structure contains 6 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres62D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

14 records

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.

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.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 1496552-28-3 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 1496552-28-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Sofosbuvir

View API and impurity family

Other names

  • Sofosbuvir impurity C
  • N-[[P(S),2'R]-2'-Deoxy-2'-fluoro-2'-methyl-P-phenyl-5'-uridylyl]-D-alanine 1-methylethyl ester
  • (2R)-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)(phenoxy)phosphoryl)amino)propanoate
  • orb1708494
  • HY-15005B
  • CS-7846
  • DA-55892
  • isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-D-alaninate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources