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MK-8666 Tris

CAT: 0013-GTR19210051-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210051-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
MK-8666 Tris
CAS Number
2056254-98-7
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
NC (CO) (CO) CO.[H][C@@]12Cc3cc (OCc4cccc (c4) -c4c (C) cc (OCCCS (C) (=O) =O) cc4C) ncc3[C@]1 ([H]) [C@H]2C (O) =O
Molecular Formula
C33H42N2O9S
Molecular Weight
642.764
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MK-8666 tromethamine
CAS Number2056254-98-7
PubChem CID131633978
IUPAC Name2-amino-2-(hydroxymethyl)propane-1,3-diol;(2S,3S,4R)-8-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
Molecular FormulaC33H42N2O9S
Molecular Weight642.8
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count45
Formal Charge0
Complexity947
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=NC=C4[C@H]5[C@H]([C@@H]5C(=O)O)CC4=C3)C)OCCCS(=O)(=O)C.C(C(CO)(CO)N)O
InChI
InChI=1S/C29H31NO6S.C4H11NO3/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32;5-4(1-6,2-7)3-8/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32);6-8H,1-3,5H2/t23-,27-,28+;/m1./s1
InChIKey
IMBNJMBRVNORTO-SQMFDTLJSA-N
Chemical Structure
2D Structure
2D structure of MK-8666 tromethamine
CAS: 2056254-98-7
CID: 131633978
Formula: C33H42N2O9S
MW: 642.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight642.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass642.26110210
Monoisotopic Mass642.26110210
Topological Polar Surface Area198 Ų
Heavy Atom Count45
Formal Charge0
Complexity947
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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