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Gs-443902 trisodium

CAT: 0926-FEC05021Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FEC05021Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1355050-21-3
Smiles
C1=C2C (=NC=NN2C (=C1) C3 (C (C (C (O3) COP (=O) ([O-]) OP (=O) ([O-]) OP (=O) ([O-]) [O-]) O) O) C#N) N.[Na+].[Na+].[Na+].[Na+]
Molecular Formula
C12H12N5Na4O13P3
Molecular Weight
619.13 g/mol
Controlled
No

Chemical Information

GS-443902 (trisodium)
CAS Number1355050-21-3
PubChem CID146047125
IUPAC Nametrisodium;[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
Molecular FormulaC12H13N5Na3O13P3
Molecular Weight597.15
Topological Polar Surface Area298
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity962
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.[Na+].[Na+].[Na+]
InChI
InChI=1S/C12H16N5O13P3.3Na/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);;;/q;3*+1/p-3/t7-,9-,10-,12+;;;/m1.../s1
InChIKey
SLVVSIUNIVFLJS-AZIZZYAFSA-K
Chemical Structure
2D Structure
2D structure of GS-443902 (trisodium)
CAS: 1355050-21-3
CID: 146047125
Formula: C12H13N5Na3O13P3
MW: 597.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight597.15
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass596.94157933
Monoisotopic Mass596.94157933
Topological Polar Surface Area298 Ų
Heavy Atom Count36
Formal Charge0
Complexity962
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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