(S) -Sofosbuvir Pentafluorophenoxy Analogue

CAT: 1596-AR-S01711-02Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-S01711-02Size:100 Units

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CAS Number

1334513-02-8

Synonyms

(S) -isopropyl 2- (((S) - (perfluorophenoxy) (phenoxy) phosphoryl) amino) propanoate

Molecular Formula

C18H17F5NO5P

Molecular Weight

453.3

API Name

Sofosbuvir

Chemical Information

L-Alanine, N-((S)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-, 1-methylethyl ester

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CAS Number	1334513-02-8
PubChem CID	53476763
IUPAC Name	propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
Molecular Formula	C18H17F5NO5P
Molecular Weight	453.3
XLogP	4.5
Topological Polar Surface Area	73.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	608

SMILES

C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1

InChIKey

MIILDBHEJQLACD-ZJPIPACBSA-N

Chemical Structure

2D Structure

CAS: 1334513-02-8

CID: 53476763

Formula: C18H17F5NO5P

MW: 453.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	453.3
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	453.07645045
Monoisotopic Mass	453.07645045
Topological Polar Surface Area	73.9 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-S10603-01	Sofosbuvir Impurity 117 (S, S Isomer)
AR-S01712-01	Sofosbuvir Impurity 64 (R, S Isomer)
AR-S01647-01	Sofosbuvir
AR-S01685-01	Sofosbuvir Impurity 37 (Sofosbuvir Isomer)
AR-S09358-01	Sofosbuvir Impurity
AR-S01665-01	Sofosbuvir (R) -Phosphate (RP-Isomer Of Sofosbuvir)
AR-S09364-01	Enantiomer of Sofosbuvir
AR-S09359-01	Sofosbuvir Impurity A
AR-S01726-01	Sofosbuvir-d6
AR-S01667-01	Chloro Sofosbuvir

Catalog	Name
PC0088	(Pentafluorophenoxy) acetyl chloride
sc-237878	2- (Pentafluorophenoxy) ethanol
PC5640-01	(Pentafluorophenoxy) acetic acid
T6676-01	Sofosbuvir