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GS 441524 triphosphate

CAT: 0926-FG167050Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FG167050Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355149-45-9
Synonyms
2-​C-​ (4-​Aminopyrrolo[2, ​1-​f]​[1, ​2< (> , <) >​4]​triazin-​7-​yl) ​-​2, ​5-​anhydro-​D-​altrononitrile 6-​triphosphate; Remdesivir Related Compound 6 triphosphate
Smiles
C1=C2C (=NC=NN2C (=C1) [C@]3 ([C@@H] ([C@@H] ([C@H] (O3) COP (=O) (O) OP (=O) (O) OP (=O) (O) O) O) O) C#N) N
Molecular Formula
C12H12N5O13P3·4Na
Molecular Weight
531.20 g/mol
Shipping Conditions
Dry Ice
Controlled
No

Chemical Information

GS-441524 triphosphate

GS-443902 is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a nitrile, an aromatic amine, a C-nucleoside, an organic triphosphate and a pyrrolotriazine. It is functionally related to a GS-441524.

CAS Number1355149-45-9
PubChem CID56832906
IUPAC Name[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Molecular FormulaC12H16N5O13P3
Molecular Weight531.20
XLogP-5.3
Topological Polar Surface Area290
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count33
Formal Charge0
Complexity941
SMILES
C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N)N
InChI
InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
InChIKey
DFVPCNAMNAPBCX-LTGWCKQJSA-N
Chemical Structure
2D Structure
2D structure of GS-441524 triphosphate
CAS: 1355149-45-9
CID: 56832906
Formula: C12H16N5O13P3
MW: 531.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.20
XLogP3-5.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass530.99574658
Monoisotopic Mass530.99574658
Topological Polar Surface Area290 Ų
Heavy Atom Count33
Formal Charge0
Complexity941
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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