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2'-Deoxy-NAD+ sodium

CAT: 0931-T208722-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T208722-01Size:10 mg
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CAS Number
1514900-83-4
Target
Endogenous Metabolite
Related Pathways
Metabolism
Bioactivity
2'-Deoxy-NAD+ sodium is the sodium salt form of 2'-Deoxy-NAD+. It acts as a non-competitive inhibitor of NAD+ with a Ki of 32 μM. Additionally, '2'-Deoxy-NAD+ sodium can be utilized as a substrate for studying ADP-ribosyltransferase reactions.
Smiles
NC1=C2C(N([C@@H]3O[C@@H]([C@H](C3)O)COP(OP(OC[C@H]4O[C@@H]([N+]5=CC=CC(C(N)=O)=C5)[C@@H]([C@@H]4O)[O-])([O-])=O)(O)=O)C=N2)=NC=N1.[Na+]
Molecular Formula
C21H26N7NaO13P2
Molecular Weight
669.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

sodium [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxy-4-oxidooxolan-2-yl]methyl phosphate
CAS Number1514900-83-4
PubChem CID178203290
IUPAC Namesodium [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxy-4-oxidooxolan-2-yl]methyl phosphate
Molecular FormulaC21H26N7NaO13P2
Molecular Weight669.4
Topological Polar Surface Area304
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity1090
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)[N+]5=CC=CC(=C5)C(=O)N)[O-])O)O.[Na+]
InChI
InChI=1S/C21H27N7O13P2.Na/c22-18-15-20(25-8-24-18)28(9-26-15)14-4-11(29)12(39-14)6-37-42(33,34)41-43(35,36)38-7-13-16(30)17(31)21(40-13)27-3-1-2-10(5-27)19(23)32;/h1-3,5,8-9,11-14,16-17,21,29-30H,4,6-7H2,(H2,23,32)(H,33,34)(H,35,36)(H2,22,24,25);/q;+1/p-1/t11-,12+,13+,14+,16+,17+,21+;/m0./s1
InChIKey
HCWVWANFIOXBMO-SUWCGJJBSA-M
Chemical Structure
2D Structure
2D structure of sodium [[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3-hydroxy-4-oxidooxolan-2-yl]methyl phosphate
CAS: 1514900-83-4
CID: 178203290
Formula: C21H26N7NaO13P2
MW: 669.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight669.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count11
Exact Mass669.09615219
Monoisotopic Mass669.09615219
Topological Polar Surface Area304 Ų
Heavy Atom Count44
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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