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CGS 21680 sodium

CAT: 0931-TCL-00273-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TCL-00273-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
120225-64-1
Bioactivity
CGS 21680 sodium is a reagent used in biochemical reactions.
Smiles
O[C@H]1[C@@H](O[C@@H]([C@H]1O)C(NCC)=O)N2C3=NC(NCCC4=CC=C(C=C4)CCC(O[Na])=O)=NC(N)=C3N=C2
Molecular Formula
C23H28N7NaO6
Molecular Weight
521.5
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CGS 21680C Sodium Salt
CAS Number120225-64-1
PubChem CID23664882
IUPAC Namesodium 3-[4-[2-[[6-amino-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
Molecular FormulaC23H28N7NaO6
Molecular Weight521.5
Topological Polar Surface Area201
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count37
Formal Charge0
Complexity761
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)[O-])N)O)O.[Na+]
InChI
InChI=1S/C23H29N7O6.Na/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32;/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29);/q;+1/p-1/t16-,17+,18-,22+;/m0./s1
InChIKey
NRYCRDCUHXETEK-MJWSIIAUSA-M
Chemical Structure
2D Structure
2D structure of CGS 21680C Sodium Salt
CAS: 120225-64-1
CID: 23664882
Formula: C23H28N7NaO6
MW: 521.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass521.19987592
Monoisotopic Mass521.19987592
Topological Polar Surface Area201 Ų
Heavy Atom Count37
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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