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Nelfinavir Mesylate

CAT: 0127-BUP06174-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06174-01Size:2 mg
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CAS Number
159989-65-8
Synonyms
Viracept, Nelfin, AG1343, AG 1343 Mesylate
Purity
=95%
Smiles
Cc1c(cccc1O)C(=O)N[C@@H](CSc1ccccc1)[C@@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O.CS(=O)(=O)O

Chemical Information

Nelfinavir Mesylate

Nelfinavir mesylate is a methanesulfonate (mesylate) salt prepared from equimolar amounts of nelfinavir and methanesulfonic acid. It is used for treatment of HIV and also exhibits some anticancer properties. It has a role as an antineoplastic agent and a HIV protease inhibitor. It contains a nelfinavir(1+).

CAS Number159989-65-8
PubChem CID64142
IUPAC Name(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
Molecular FormulaC33H49N3O7S2
Molecular Weight663.9
Topological Polar Surface Area190
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity922
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
InChI
InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
InChIKey
NQHXCOAXSHGTIA-SKXNDZRYSA-N
Chemical Structure
2D Structure
2D structure of Nelfinavir Mesylate
CAS: 159989-65-8
CID: 64142
Formula: C33H49N3O7S2
MW: 663.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count10
Exact Mass663.30119326
Monoisotopic Mass663.30119326
Topological Polar Surface Area190 Ų
Heavy Atom Count45
Formal Charge0
Complexity922
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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