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Inarigivir soproxil

CAT: 0127-BUP04257-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04257-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
942123-43-5
Synonyms
SB9200
Purity
=98%
Smiles
O(C)[C@H]1[C@@H](O[C@H](CO)[C@H]1OP(OC[C@H]2O[C@H](C[C@@H]2O)N3C=4C(N=C3)=C(N)N=CN4)(SCOC(OC(C)C)=O)=O)N5C(=O)NC(=O)C=C5

Chemical Information

Inarigivir Soproxil

Inarigivir soproxil 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 Number942123-43-5
PubChem CID24737742
IUPAC Name[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl propan-2-yl carbonate
Molecular FormulaC25H34N7O13PS
Molecular Weight703.6
XLogP-1.8
Topological Polar Surface Area284
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Heavy Atom Count47
Formal Charge0
Complexity1220
SMILES
CC(C)OC(=O)OCSP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O[C@@H]4[C@H](O[C@H]([C@@H]4OC)N5C=CC(=O)NC5=O)CO
InChI
InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)/t13-,14+,15+,17+,19+,20+,23+,46?/m0/s1
InChIKey
CJCYTUJOSMYXLE-JDLSZIHUSA-N
Chemical Structure
2D Structure
2D structure of Inarigivir Soproxil
CAS: 942123-43-5
CID: 24737742
Formula: C25H34N7O13PS
MW: 703.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight703.6
XLogP3-1.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Exact Mass703.16729234
Monoisotopic Mass703.16729234
Topological Polar Surface Area284 Ų
Heavy Atom Count47
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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