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α-NAD

CAT: 0013-GTR19266994-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266994-01Size:10 mg
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Description
α-NAD (α-Nicotinamide Adenine Dinucleotide) serves as a substrate for the enzyme renin and functions similarly to β-NAD analogs. It influences the kinetics of NAD-dependent enzymes and plays a crucial role as a cofactor in mitochondrial redox reactions.
CAS Number
7298-93-3
Smiles
O[C@H]1[C@H] (N2C=3C (N=C2) =C (N) N=CN3) O[C@H] (COP (OP (OC[C@H]4O[C@@H] ([C@H] (O) [C@@H]4O) [N+]=5C=C (C (N) =O) C=CC5) (=O) [O-]) (=O) O) [C@H]1O
Molecular Formula
C21H27N7O14P2
Molecular Weight
663.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Adenine-alpha-nicotinamide dinucleotide
CAS Number7298-93-3
PubChem CID111288
IUPAC Name[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular FormulaC21H27N7O14P2
Molecular Weight663.4
XLogP-6
Topological Polar Surface Area321
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity1120
SMILES
C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20+,21+/m1/s1
InChIKey
BAWFJGJZGIEFAR-XUWLLVQESA-N
Chemical Structure
2D Structure
2D structure of Adenine-alpha-nicotinamide dinucleotide
CAS: 7298-93-3
CID: 111288
Formula: C21H27N7O14P2
MW: 663.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight663.4
XLogP3-6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Exact Mass663.10912256
Monoisotopic Mass663.10912256
Topological Polar Surface Area321 Ų
Heavy Atom Count44
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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