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Ritonavir-d6

CAT: 0572-TRC-R535002-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R535002-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217720-20-1
Synonyms
(3S,4S,6S,9S)-4-Hydroxy-12-methyl-9-(1-methylethyl-d6)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-2,7,10,12-tetraazatridecanoic Acid 5-thiazolylmethyl Ester; A 84538-d6; ABT 538-d6; Norvir-d6
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])C(c1nc(CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3cncs3)Cc4ccccc4)cs1)C([2H])([2H])[2H]
Molecular Formula
C37 2H6 H42 N6 O5 S2
Molecular Weight
726.98
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/i3D3,4D3
Additionnal Information
IUPAC name: 1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Ritonavir-d6
CAS Number1217720-20-1
PubChem CID45040375
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Molecular FormulaC37H48N6O5S2
Molecular Weight727.0
XLogP6
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1040
SMILES
[2H]C([2H])([2H])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)C([2H])([2H])[2H]
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/i3D3,4D3
InChIKey
NCDNCNXCDXHOMX-GMBJSHJASA-N
Chemical Structure
2D Structure
2D structure of Ritonavir-d6
CAS: 1217720-20-1
CID: 45040375
Formula: C37H48N6O5S2
MW: 727.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight727.0
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass726.35042148
Monoisotopic Mass726.35042148
Topological Polar Surface Area202 Ų
Heavy Atom Count50
Formal Charge0
Complexity1040
Isotope Atom Count6
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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448267-01Ent-Ritonavir Isopropyl-D6
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