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Ritonavir

CAT: 1568-C07593-04Size: 1 gDry Ice: YesHazardous: No
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CAT#:1568-C07593-04Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
155213-67-5
Synonyms
ABT-538, A 84538, RTV
SKU
C07593-10mg
Target
HIV Protease
Applications
Proteases
Smiles
CC (C) C (NC (=O) N (C) CC1=CSC (=N1) C (C) C) C (=O) NC (CC (O) C (CC2=CC=CC=C2) NC (=O) OCC3=CN=CS3) CC4=CC=CC=C4
Molecular Formula
C37H48N6O5S2
Additionnal Information
Ritonavir is a Cytochrome P450 3A and Protease Inhibitor; Also inhibits Cytochrome P450 2D6, P-Glycoprotein and induces Cytochrome P450 2C19, Cytochrome P450 1A2, Cytochrome P450 2C9, Cytochrome P450 2B6 and UDP Glucuronosyltransferases. Ritonavir induces apoptosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

Ritonavir

Ritonavir is an L-valine derivative that is L-valinamide in which alpha-amino group has been acylated by a [(2-isopropyl-1,3-thiazol-4-yl)methyl]methylcarbamoyl group and in which a hydrogen of the carboxamide amino group has been replaced by a (2R,4S,5S)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl group. A CYP3A inhibitor and antiretroviral drug from the protease inhibitor class used to treat HIV infection and AIDS, it is often used as a fixed-dose combination with another protease inhibitor, lopinavir. Also used in combination with dasabuvir sodium hydrate, ombitasvir and paritaprevir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as a HIV protease inhibitor, a xenobiotic, an antiviral drug and an environmental contaminant. It is a carbamate ester, a carboxamide, a member of 1,3-thiazoles, a member of ureas and a L-valine derivative.

CAS Number155213-67-5
PubChem CID392622
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Molecular FormulaC37H48N6O5S2
Molecular Weight720.9
XLogP6
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1040
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
NCDNCNXCDXHOMX-XGKFQTDJSA-N
Chemical Structure
2D Structure
2D structure of Ritonavir
CAS: 155213-67-5
CID: 392622
Formula: C37H48N6O5S2
MW: 720.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight720.9
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass720.31276100
Monoisotopic Mass720.31276100
Topological Polar Surface Area202 Ų
Heavy Atom Count50
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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