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Ara-F-NAD+

CAT: 0931-T38730Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T38730Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
133575-27-6
Target
CD38, Others
Related Pathways
Immunology/Inflammation, Others
Bioactivity
Ara-F-NAD+, an arabino analogue of NAD + , is a potent, slow-binding CD38 NADase inhibitor, with a K i of 169 nM.
Smiles
NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1F
Molecular Formula
C21H26FN7O13P2
Molecular Weight
665.421
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 44240330
CAS Number133575-27-6
PubChem CID44240330
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphate
Molecular FormulaC21H26FN7O13P2
Molecular Weight665.4
XLogP-5
Topological Polar Surface Area301
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge0
Complexity1130
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)F)C(=O)N
InChI
InChI=1S/C21H26FN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-2-9(4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H5-,23,24,25,26,33,34,35,36,37)/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1
InChIKey
JSGNSBZQCQQLEF-IVHCLJLKSA-N
Chemical Structure
2D Structure
2D structure of CID 44240330
CAS: 133575-27-6
CID: 44240330
Formula: C21H26FN7O13P2
MW: 665.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight665.4
XLogP3-5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Exact Mass665.10478607
Monoisotopic Mass665.10478607
Topological Polar Surface Area301 Ų
Heavy Atom Count44
Formal Charge0
Complexity1130
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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Alternative Products

CatalogName
MBS5799328Ara-F-NAD+
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MBS256558-01&beta;- ara- 2'- Deoxy- 2'- fluoro- nicotinamide adenine dinucleotide (ara-2'-F-NAD<sup>+</sup>)
GTR19204188-01Sulfo-ara-F-NMN
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