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Chemical structure of 8-bromo NAD+ (sodium salt)

GC90867

8-bromo NAD+ (sodium salt)

Also known as sodium [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

A prodrug form of 8-bromo-cADPR

ChemicalCAS2022926-16-3MW764.3FormulaC21H25BrN7O14P2 • Na
CAS number
2022926-16-3
Molecular weight
764.3
Formula
C21H25BrN7O14P2 • Na
Solubility
H2O ： 50 mg/mL (65·42 mM; Need ultrasonic)
InChIKey
OVUYJZJQRPYGFH-XKJOWHJHSA-M
Catalogue number
GC90867
Brand
GLPBIO
Computed properties PubChem CID 168445927 · TPSA 324 Ų · H-bond donors 6 · H-bond acceptors 18
TPSA
324 Ų
H-bond donors
6
H-bond acceptors
18
Rotatable bonds
11
Heavy atoms
46

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)N4C5=NC=NC(=C5N=C4Br)N)O)O)O)O)C(=O)N.[Na+]

Computed descriptors from PubChem (CID 168445927), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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