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SS148

CAT: 0931-T70012-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T70012-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1985669-27-9
Target
Others, SARS-CoV
Related Pathways
Microbiology/Virology, Others
Bioactivity
SS148 is an nsp14/nsp16 MTase inhibitor. It also showed some degree of selectivity against human protein MTases, an indication of great potential for chemical optimization towards more potent and selective inhibitors of coronavirus MTases.
Smiles
O[C@H]1[C@H](N2C=3C(C(C#N)=C2)=C(N)N=CN3)O[C@H](CSCC[C@@H](C(O)=O)N)[C@H]1O
Molecular Formula
C16H20N6O5S
Molecular Weight
408.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-2-amino-4-(((2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo(2,3-d)pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl)methylsulfanyl)butanoic acid
CAS Number1985669-27-9
PubChem CID121225442
IUPAC Name(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
Molecular FormulaC16H20N6O5S
Molecular Weight408.4
XLogP-4.1
Topological Polar Surface Area219
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity620
SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N)C#N
InChI
InChI=1S/C16H20N6O5S/c17-3-7-4-22(14-10(7)13(19)20-6-21-14)15-12(24)11(23)9(27-15)5-28-2-1-8(18)16(25)26/h4,6,8-9,11-12,15,23-24H,1-2,5,18H2,(H,25,26)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1
InChIKey
XLTWYAYAFLGUEQ-OPYVMVOTSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-amino-4-(((2S,3S,4R,5R)-5-(4-amino-5-cyanopyrrolo(2,3-d)pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl)methylsulfanyl)butanoic acid
CAS: 1985669-27-9
CID: 121225442
Formula: C16H20N6O5S
MW: 408.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.4
XLogP3-4.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass408.12158893
Monoisotopic Mass408.12158893
Topological Polar Surface Area219 Ų
Heavy Atom Count28
Formal Charge0
Complexity620
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-124654SS148

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