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Remdesivir

Athanor · official

C27H35N6O8P · 602.6 g/mol

IUPAC name: 2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

Also called Veklury, GS-5734, nucleotide analogue, COVID-19, ProTide

Drugs
Open in Athanor
The structure of Remdesivir
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Synonyms
Veklury, GS-5734, nucleotide analogue
+ 4 more

COVID-19, ProTide, SCHEMBL31156820, 2-ethylbutyl ((S)-(((2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate

Molecular formula
C27H35N6O8P
Empirical formula
C27H35N6O8P
Molecular weight
602.6 g/mol
Exact mass
602.22540
CAS number
1809249-37-3
PubChem CID
176105620
Canonical SMILES
CCC(CC)COC(=O)C(C)NP(=O)(OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
Isomeric SMILES
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4
InChI
InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27+,42-/m0/s1
InChIKey
RWWYLEGWBNMMLJ-QFDSUUFESA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
42
Rings
4
Aromatic rings
3
Fraction sp³ carbons (Fsp3)
0.48
H-bond donors
4
H-bond acceptors
12 computed here · PubChem 13
Rotatable bonds
13 computed here · PubChem 14
TPSA (Ų)
203.5 computed here · PubChem 204
Formal charge
0
XLogP3
1.9 PubChem
Complexity
1010 PubChem
Stereocenters
6 definedCIP: C10: S · P13: S · C17: R · C19: S · C32: R · C34: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C53.82%
  • H5.85%
  • N13.95%
  • O21.24%
  • P5.14%

Isotope pattern

100%602.22532%603.2286.6%604.2311.0%605.233606.236

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
2.31 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-4.44 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.82 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 602.59
  • log P ≤ 5 (Crippen): 2.31
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 12

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Quality Control Solutions (QCS Standards), CATO Research Chemicals Inc..

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.