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SARS-CoV-2-IN-78

CAT: 0931-T87359-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T87359-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38716-45-9
Target
SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
SARS-CoV-2-IN-78 (compound 3) functions as an inhibitor of nsp14 in SARS-CoV-2 and exhibits antiviral properties through its activity as an N7 methyltransferase [1].
Smiles
O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](CSCCC(O)=O)[C@H]1O
Molecular Formula
C13H17N5O5S
Molecular Weight
355.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

SARS-CoV-2-IN-78
CAS Number38716-45-9
PubChem CID24764113
IUPAC Name3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
Molecular FormulaC13H17N5O5S
Molecular Weight355.37
XLogP-0.8
Topological Polar Surface Area182
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity460
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCC(=O)O)O)O)N
InChI
InChI=1S/C13H17N5O5S/c14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)6(23-13)3-24-2-1-7(19)20/h4-6,9-10,13,21-22H,1-3H2,(H,19,20)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1
InChIKey
JXYJDRSYWXIEQE-ZRFIDHNTSA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-78
CAS: 38716-45-9
CID: 24764113
Formula: C13H17N5O5S
MW: 355.37
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight355.37
XLogP3-0.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass355.09503983
Monoisotopic Mass355.09503983
Topological Polar Surface Area182 Ų
Heavy Atom Count24
Formal Charge0
Complexity460
Isotope Atom Count0
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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