Chemical identity

2'-Alkene Sofosbuvir

CAS 2095551-20-3 · C22H28N3O9P

01Identity

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

Lazychem IDLC-02274
PubChem CID132493320
Name2'-Alkene Sofosbuvir
CAS RN2095551-20-3
Molecular formulaC22H28N3O9P
Molecular weight509.45 g/mol
IUPAC nameisopropyl ((S)-(((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methylenetetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate
InChIKeySLQAQPOMVKZSBV-KJZQRQDESA-N

02Structure identifiers

2D structurePubChem CID 132493320
2D structure: 2'-Alkene Sofosbuvir, CAS 2095551-20-3
Structure of 2'-Alkene Sofosbuvir (CAS 2095551-20-3). LazyChem record. Source identity: PubChem CID 132493320. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC22H28N3O9P
InChIKeySLQAQPOMVKZSBV-KJZQRQDESA-N
Ring count3
Defined stereocentres4
Unassigned stereocentres1
SMILESC[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H](C(=C)[C@@H](O1)N2C=CC(=O)NC2=O)O)OC3=CC=CC=C3
InChIInChI=1S/C22H28N3O9P/c1-13(2)32-21(28)15(4)24-35(30,34-16-8-6-5-7-9-16)31-12-17-19(27)14(3)20(33-17)25-11-10-18(26)23-22(25)29/h5-11,13,15,17,19-20,27H,3,12H2,1-2,4H3,(H,24,30)(H,23,26,29)/t15-,17+,19-,20+,35?/m0/s1

03Stereochemistry

The published structure contains 4 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres42D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 32Before 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.

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 2095551-20-3 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 2095551-20-3 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

  • (2S)-isopropyl-2-(((((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methylenetetrahydrofuran-2-yl)methoxy(phenoxy)phosphoryl)amino)propanoate
  • (phenoxy)phosphoryl)amino)propanoate
  • CS-0164660
  • (2S)-isopropyl-2-(((((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methylenetetrahydrofuran-2-yl)methoxy
  • (S)-isopropyl 2-(((S)-(((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methylenetetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate? (sofosbuvir Impurity pound(c)
  • Isopropyl ((((2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-4-methylenetetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-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