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4-Dehydroxy-5-hydroxy Ritonavir

CAT: 0572-TRC-D230645-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D230645-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
202816-62-4
Synonyms
2,7,10,12-Tetraazatridecanoic acid, 5-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,5S,6S,9S)-; 2,4,7,12-Tetraazatridecan-13-oic acid, 9-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S,8S,9S,11S)- (9CI); 2,4,7,12-Tetraazatridecan-13-oic acid, 9-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,9R*,11R*)]-; Ritonavir Imp. N (EP)
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)OCc4cncs4
Molecular Formula
C37 H48 N6 O5 S2
Molecular Weight
720.94
InChI
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(39-29)25(3)4)34(45)41-31(17-27-14-10-7-11-15-27)32(44)18-28(16-26-12-8-6-9-13-26)40-37(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,40,47)(H,41,45)(H,42,46)/t28-,31-,32-,33-/m0/s1
Additionnal Information
IUPAC name: 1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

ritonavir 4-hydroxy isomer
CAS Number202816-62-4
PubChem CID515815
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,4S,5S)-4-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@H](C[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(39-29)25(3)4)34(45)41-31(17-27-14-10-7-11-15-27)32(44)18-28(16-26-12-8-6-9-13-26)40-37(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,40,47)(H,41,45)(H,42,46)/t28-,31-,32-,33-/m0/s1
InChIKey
VRNXMJYSOAQBMK-XGKFQTDJSA-N
Chemical Structure
2D Structure
2D structure of ritonavir 4-hydroxy isomer
CAS: 202816-62-4
CID: 515815
Formula: C37H48N6O5S2
MW: 720.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
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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Alternative Products

CatalogName
0079064-Dehydroxy-5-hydroxy Ritonavir
HY-137565Hydroxy ritonavir
AR-R01733-01Ritonavir Impurity E (Hydroxy Ritonavir)
sc-488632Hydroxy ritonavir-d3
AR-R11099-01Ritonavir Hydroxy impurity
432138-014-epi-Ritonavir
432139-014-epi-Ritonavir-d6
458655-01N-De-4-ethyl-2-isopropylthiazole Ritonavir N- (Thiazol-5-ylmethyl ((2S,3S) -3-Hydroxy-1,6-diphenylhexan-2-yl) carbamate)
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