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Molecule

L-Alanine, N-[(S)-Hydroxyphenoxyphosphinyl]-, 2-Ethylbutyl Ester, 6-Ester With 2-C-(4-Aminopyrrolo[2,1-F][1,2,4]Triazin-7-Yl)-2,5-Anhydro-D-Altrononitrile

CAS: 1809249-37-3 · C27H35N6O8P

2D Structure

3D Structure

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Basic Information

CAS Registry Number
1809249-37-3
Molecular Formula
C27H35N6O8P
Molecular Mass
602.59 g/mol

Identifiers

CAS Registry Number

1809249-37-3

SMILES

CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1

InChI Key

RWWYLEGWBNMMLJ-YSOARWBDSA-N

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

Names and Synonyms

  • L-Alanine, N-[(S)-Hydroxyphenoxyphosphinyl]-, 2-Ethylbutyl Ester, 6-Ester With 2-C-(4-Aminopyrrolo[2,1-F][1,2,4]Triazin-7-Yl)-2,5-Anhydro-D-Altrononitrile Synonym
  • L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl]-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-D-altrononitrile Synonym
  • GS 5734 Synonym
  • Remdesivir Synonym
  • 2-Ethylbutyl N-[(S)-[2-C-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitril-6-O-yl]phenoxyphosphoryl]-L-alaninate Synonym
  • 2-Ethylbutyl (2S)-2-[[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy]phenoxyphosphoryl]amino]propanoate Synonym
  • L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl)-, 2-ethylbutyl ester,6-ester with 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-D-altrononitrile Synonym
  • 2-Ethylbutyl (2S)-2-[[(S)-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy]phenoxyphosphoryl]amino]propanoate Synonym
  • GS-5734 Synonym
  • Veklury Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 602.59 g/mol CAS Common Chemistry
602.5850000000002 g/mol RDKit
602.585 g/mol RDKit
Canonical SMILES N#CC1(OC(COP(=O)(OC=2C=CC=CC2)NC(C(=O)OCC(CC)CC)C)C(O)C1O)C3=CC=C4C(=NC=NN43)N CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=RWWYLEGWBNMMLJ-YSOARWBDSA-N CAS Common Chemistry
Name L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl]-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-D-altrononitrile CAS Common Chemistry
Heavy Atom Count 42 RDKit
Hydrogen Bond Acceptors 13 RDKit
12 RDKit
Hydrogen Bond Donors 4 RDKit
Rotatable Bonds 13 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 203.54999999999995 Ų RDKit
203.55 Ų RDKit
202.89 Ų chempirical lib
LogP 2.3121799999999997 RDKit
2.3122 RDKit
2.51 chempirical lib
Molar Refractivity 149.83419999999987 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4815 RDKit
0.48 chempirical lib
Exact Mass 602.2253987099999 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 602.59 g/mol. Edit any field — others recompute live.

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