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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
Loading 3D structure...
Basic Information
CAS Registry Number:
1809249-37-3
Molecular Formula:
C27H35N6O8P
Molecular Mass:
602.59 g/mol
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
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
GS 5734
Remdesivir
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
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
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
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
GS-5734
Veklury
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 602.59 g/mol | CAS Common Chemistry |
| 602.5850000000002 g/mol | RDKit | |
| 602.2253987099999 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 203.54999999999995 Ų | RDKit |
| LogP | 2.3121799999999997 | RDKit |
| Molar Refractivity | 149.83419999999987 | RDKit |
