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Inarigivir ammonium

CAT: 0931-T9518-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T9518-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2172788-92-8
Target
HBV
Related Pathways
Microbiology/Virology
Purity
0.9991
Bioactivity
Inarigivir ammonium (SB-9200 ammonium) is a dinucleotide antiviral compound that significantly reduces HBV DNA in transgenic mice expressing hepatitis B virus. Inarigivir is an agonist of retinoic acid-inducible gene-I (RIG-I) that activates intracellular innate immunity.
Smiles
NC1=C(N=CN2[C@@H]3O[C@H](COP(O[C@H]4[C@@H](OC)[C@H](N5C=CC(NC5=O)=O)O[C@@H]4CO)(S)=O)[C@@H](O)C3)C2=NC=N1.N
Molecular Formula
C20H29N8O10PS
Molecular Weight
604.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Inarigivir ammonium
CAS Number2172788-92-8
PubChem CID162623408
IUPAC Name1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;azane
Molecular FormulaC20H29N8O10PS
Molecular Weight604.5
Topological Polar Surface Area259
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Heavy Atom Count40
Formal Charge0
Complexity1010
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=S)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=NC5=C(N=CN=C54)N)O.N
InChI
InChI=1S/C20H26N7O10PS.H3N/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27;/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31);1H3/t9-,10+,11+,13+,15+,16+,19+,38?;/m0./s1
InChIKey
CAUBLFJDYDLFRY-NJCNYLKWSA-N
Chemical Structure
2D Structure
2D structure of Inarigivir ammonium
CAS: 2172788-92-8
CID: 162623408
Formula: C20H29N8O10PS
MW: 604.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count9
Exact Mass604.14649732
Monoisotopic Mass604.14649732
Topological Polar Surface Area259 Ų
Heavy Atom Count40
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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