Fosravuconazole (L-lysine ethanolate)

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Also known as: Qc4g8xs0h0, Fosravuconazole (l-lysine ethanolate), Fosravuconazole l-lysine ethanolate [mi], ((1r,2r)-2-(4-(4-cyanophenyl)-2-thiazolyl)-1-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-ylmethyl)propoxy) methyl ester compound with lysine, ethanolate (1:1:1), L-lysine, compd. with 4-(2-((1r,2r)-2-(2,4-difluorophenyl)-1-methyl-2-((phosphonooxy)methoxy)-3-(1h-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)benzonitrile and ethanol (1:1:1), Fosravuconazole l-lysine ethanolate (jan)

Molecular Formula

C₃₁H₄₀F₂N₇O₈PS

Molecular Weight

739.7 g/mol

InChI Key

VOWYGLHOVNSCSA-NRVKWRQJSA-N

FDA UNII

QC4G8XS0H0

1 2D Structure

Fosravuconazole (L-lysine ethanolate)

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxymethyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid;ethanol

2.1.2 InChI

InChI=1S/C23H20F2N5O5PS.C6H14N2O2.C2H6O/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25;7-4-2-1-3-5(8)6(9)10;1-2-3/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33);5H,1-4,7-8H2,(H,9,10);3H,2H2,1H3/t15-,23+;5-;/m00./s1

2.1.3 InChI Key

VOWYGLHOVNSCSA-NRVKWRQJSA-N

2.1.4 Canonical SMILES

CCO.CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O.C(CCN)CC(C(=O)O)N

2.1.5 Isomeric SMILES

CCO.C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)OCOP(=O)(O)O.C(CCN)C[C@@H](C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

QC4G8XS0H0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. F-rvcz

2.3.2 Depositor-Supplied Synonyms

1. Qc4g8xs0h0

2. Fosravuconazole (l-lysine Ethanolate)

3. Fosravuconazole L-lysine Ethanolate [mi]

4. ((1r,2r)-2-(4-(4-cyanophenyl)-2-thiazolyl)-1-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-ylmethyl)propoxy) Methyl Ester Compound With Lysine, Ethanolate (1:1:1)

5. L-lysine, Compd. With 4-(2-((1r,2r)-2-(2,4-difluorophenyl)-1-methyl-2-((phosphonooxy)methoxy)-3-(1h-1,2,4-triazol-1-yl)propyl)-4-thiazolyl)benzonitrile And Ethanol (1:1:1)

6. Fosravuconazole L-lysine Ethanolate (jan)

7. Fosravuconazole L-lysine Ethanolate [jan]

8. 914361-45-8

9. L-lysine, Compd. With 4-[2-[(1r,2r)-2-(2,4-difluorophenyl)-1-methyl-2-[(phosphonooxy)methoxy]-3-(1h-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]benzonitrile And Ethanol (1:1:1)

10. Unii-qc4g8xs0h0

11. E-1224 L-lysine Ethanolate

12. Bms-379224 L-lysine Ethanolate

13. Hy-16779b

14. Cs-0145609

15. D10762

16. Fosravuconazole L-lysine Ethanolate [who-dd]

17. (s)-2,6-diaminohexanoic Acid (((2r,3r)-3-(4-(4-cyanophenyl)thiazol-2-yl)-2-(2,4-difluorophenyl)-1-(1h-1,2,4-triazol-1-yl)butan-2-yl)oxy)methyl Dihydrogen Phosphate And Ethanol Salt

2.4 Create Date

2016-01-22

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₀F₂N₇O₈PS
Molecular Weight	739.7 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	15
Exact Mass	739.23647576 g/mol
Monoisotopic Mass	739.23647576 g/mol
Topological Polar Surface Area	281 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3