Yimitasvir (diphosphate)

CAT: 0804-HY-147358-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-147358-01Size:1 mg

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Description

Yimitasvir (Emitasvir) diphosphate is an orally active hepatitis C virus (HCV) nonstructural protein 5A (NS5A) inhibitor and can be used for research of chronic hepatitis C virus infection[1].

CAS Number

1959593-63-5

Product Name Alternative

Emitasvir (diphosphate) ; DAG-181 (diphosphate)

UNSPSC

12352005

Target

HCV

Type

Reference compound

Related Pathways

Anti-infection

Applications

COVID-19-anti-virus

Field of Research

Infection

Assay Protocol

https://www.medchemexpress.com/yimitasvir-diphosphate.html

Purity

99.42

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

COC(N[C@@H](C(C)C)C(N1[C@@H](CCC1)C2=NC3=CC=C(C4=C5C([C@H]6C[C@@H]5CC6)=C(C7=CC=C(C8=CN=C([C@H]9N(CCC9)C([C@H](C(C)C)NC(OC)=O)=O)N8)C=C7)C=C4)C=C3N2)=O)=O.O=P(O)(O)O.O=P(O)(O)O

Molecular Formula

C49H64N8O14P2

Molecular Weight

1051.03

References & Citations

[1]Huiying Rao, et al. Efficacy and Safety of All-oral Emitasvir and Sofosbuvir in Patients with Genotype 1b HCV Infections without Cirrhosis. J Clin Transl Hepatol. 2020 Sep 28;8 (3) :255-261.

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, sealed storage, away from moisture)

Scientific Category

Reference compound1

Clinical Information

Phase 3

Chemical Information

Yimitasvir phosphate

CAS Number	1959593-63-5
PubChem CID	163203529
IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1R,8S)-6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;phosphoric acid
Molecular Formula	C49H64N8O14P2
Molecular Weight	1051.0
Topological Polar Surface Area	330
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	13
Heavy Atom Count	73
Formal Charge	0
Complexity	1690

SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)C4=C5[C@H]6CC[C@H](C6)C5=C(C=C4)C7=CC=C(C=C7)C8=CN=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.OP(=O)(O)O.OP(=O)(O)O

InChI

InChI=1S/C49H58N8O6.2H3O4P/c1-26(2)42(54-48(60)62-5)46(58)56-21-7-9-38(56)44-50-25-37(53-44)29-13-11-28(12-14-29)33-18-19-34(41-32-16-15-31(23-32)40(33)41)30-17-20-35-36(24-30)52-45(51-35)39-10-8-22-57(39)47(59)43(27(3)4)55-49(61)63-6;2*1-5(2,3)4/h11-14,17-20,24-27,31-32,38-39,42-43H,7-10,15-16,21-23H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61);2*(H3,1,2,3,4)/t31-,32+,38+,39+,42+,43+;;/m1../s1

InChIKey

KRUXCUGAHYWSKK-RTNSEEPCSA-N

Chemical Structure

2D Structure

CAS: 1959593-63-5

CID: 163203529

Formula: C49H64N8O14P2

MW: 1051.0

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1051.0
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	13
Exact Mass	1050.40172274
Monoisotopic Mass	1050.40172274
Topological Polar Surface Area	330 Å²
Heavy Atom Count	73
Formal Charge	0
Complexity	1690
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Catalog	Name
MBS5816534	Yimitasvir diphosphate
T78669-01	(1R,4S) -Yimitasvir diphosphate
MBS5820331	(1R,4S)-Yimitasvir diphosphate
MBS5816535	Yimitasvir
A3543-100	LDE225 Diphosphate
BA1642-5	NHC-diphosphate
B1820-10000	Primaquine Diphosphate
FO58233-01	Oritavancin diphosphate
T71518-01	Zidovudine diphosphate
T68551-01	Cabergoline diphosphate

Yimitasvir (diphosphate)

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