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Inarigivir 50mg

CAT: 0628-A19351-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A19351-50Size:50 mg
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CAS Number
475650-36-3

Chemical Information

Inarigivir

Inarigivir is under investigation in clinical trial NCT03434353 (Study to Evaluate the Antiviral Activity of Inarigivir (GS-9992) Plus Tenofovir Alafenamide (TAF) for 12 Weeks in Adults With Chronic Hepatitis B (CHB)).

CAS Number475650-36-3
PubChem CID6912016
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
Molecular FormulaC20H26N7O10PS
Molecular Weight587.5
XLogP-1.8
Topological Polar Surface Area258
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Heavy Atom Count39
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
InChI
InChI=1S/C20H26N7O10PS/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)/t9-,10+,11+,13+,15+,16+,19+,38?/m0/s1
InChIKey
LYMICVBGNUEHGE-FUQPUAIBSA-N
Chemical Structure
2D Structure
2D structure of Inarigivir
CAS: 475650-36-3
CID: 6912016
Formula: C20H26N7O10PS
MW: 587.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.5
XLogP3-1.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass587.11994822
Monoisotopic Mass587.11994822
Topological Polar Surface Area258 Ų
Heavy Atom Count39
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 Count1
Compound Is CanonicalizedYes

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