CAS 1190307-88-0 Sofosbuvir - Pheromones / Alfa Chemistry

Sofosbuvir

Catalog Number	ACM1190307880
CAS	1190307-88-0
Structure
IUPAC Name	propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
Synonyms	SOFOSBUVIR;PSI-7977;SOVALDI;1190307-88-0;GS-7977;PSI 7977;UNII-WJ6CA3ZU8B;GS7977;WJ6CA3ZU8B;CHEBI:85083;Sofosbuvir [USAN:INN];C22H29FN3O9P;Hepcinat;Hepcvir;Resof;SoviHep;HSDB 8226;PSI7977;Sovaldi (TN);Sofosbuvir (PSI-7977, GS-7977);Sofosbuvir (JAN/USAN);Sofosbuvir(PSI-7977);2-((5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-ylmethoxy)phenoxyphosphorylamino)propionic acid isopropyl ester;GTPL7368;SCHEMBL2010114;SofosbuvirPSI7977GS-7977;CHEMBL1259059;AMMD00019;EX-A389;isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate;isopropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate;s2794;AKOS024464753;ZINC100074252;AM84279;CCG-269909;CS-0554;DB08934;GI 7977;GI-7977;HY-15005;SW219116-1;D10366;Q2502747;(S)-2-{[(1R,4R,5R)-5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-4-(R)-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-ylmethoxy]phenoxyphosphorylamino}propionic acid (S)-isopropyl ester;(S)-Isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-h;(S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate;(S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate;isopropyl (2S)-2-{[(S)-{[(2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate;S)-Isopropyl 2-((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-4-methyltetrahydrofuran-2-yl)methoxy)- (phenoxy)phosphorylamino)propanoate
Molecular Weight	529.5g/mol
Molecular Formula	C22H29FN3O9P
Canonical SMILES	CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3
InChI	InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
InChI Key	TTZHDVOVKQGIBA-IQWMDFIBSA-N
Purity	99.93%
Solubility	In water, 105 mg/L at 25 °C (est);Slightly soluble in water
Appearance	Solid
Shelf Life	Stable if stored as directed; avoid strong oxidizing agents
Storage	Powder-20°C, 3 years; 4°C, 2 years; In solvent-80°C, 6 months; -20°C, 1 month.
Color Form	White to off-white crystalline solid
Complexity	913
Covalently-Bonded Unit Count	1
Decomposition	Thermal decomposition may produce toxic gases such as carbon monoxide, carbon dioxide, and nitrogen oxides.
Dissociation Constants	pKa1= 9.38 (amide); pKa2 = 10.30 (phosphonamide) (est)
Exact Mass	529.16254467g/mol
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	11
Log P	log Kow = 0.75 (est)
Monoisotopic Mass	529.16254467g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	153Å²
UNII	WJ6CA3ZU8B
Vapor Pressure	1.78X10-10 mm Hg at 25 °C (est)
X Log P3	1

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