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Darunavir

CAT: 0127-BUP13325-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13325-02Size:10 mg
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CAS Number
206361-99-1
Synonyms
TMC114
Purity
=98%
Smiles
O(C(N[C@H]([C@@H](CN(S(=O)(=O)C1=CC=C(N)C=C1)CC(C)C)O)CC2=CC=CC=C2)=O)[C@@H]3[C@]4([C@@](OC3)(OCC4)[H])[H]

Chemical Information

Darunavir

Darunavir is an N,N-disubstituted benzenesulfonamide bearing an unsubstituted amino group at the 4-position, used for the treatment of HIV infection. A second-generation HIV protease inhibitor, darunavir was designed to form robust interactions with the protease enzyme from many strains of HIV, including those from treatment-experienced patients with multiple resistance mutations to other protease inhibitors. It has a role as a HIV protease inhibitor and an antiviral drug. It is a carbamate ester, a sulfonamide and a furofuran.

CAS Number206361-99-1
PubChem CID213039
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Molecular FormulaC27H37N3O7S
Molecular Weight547.7
XLogP2.9
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity853
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Chemical Structure
2D Structure
2D structure of Darunavir
CAS: 206361-99-1
CID: 213039
Formula: C27H37N3O7S
MW: 547.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.7
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass547.23522170
Monoisotopic Mass547.23522170
Topological Polar Surface Area149 Ų
Heavy Atom Count38
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-17040-01Darunavir
TRC-D193535-50MG(+)-Darunavir

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