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8-Br-ADPR

CAT: 0013-GTR19236236-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236236-02Size:50 mg
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Description
8-Br-ADPR is a cell-permeable ADPR analog that acts as an antagonist, inhibiting calcium release from endoplasmic and sarcoplasmic reticulum stores. It is a valuable research tool for studying calcium signaling pathways in both in vitro and in vivo models.
CAS Number
59259-77-7
Field of Research
Pharmacology & Drug Discovery
Smiles
BrC=1N (C=2C (N1) =C (N) N=CN2) [C@@H]3O[C@H] (COP (OP (OC[C@H] ([C@H] ([C@H] (C=O) O) O) O) (=O) O) (=O) O) [C@@H] (O) [C@H]3O
Molecular Formula
C15H22BrN5O14P2
Molecular Weight
638.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate
CAS Number59259-77-7
PubChem CID172653136
IUPAC Name[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate
Molecular FormulaC15H22BrN5O14P2
Molecular Weight638.21
XLogP-5.4
Topological Polar Surface Area299
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity896
SMILES
C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N
InChI
InChI=1S/C15H22BrN5O14P2/c16-15-20-8-12(17)18-4-19-13(8)21(15)14-11(27)10(26)7(34-14)3-33-37(30,31)35-36(28,29)32-2-6(24)9(25)5(23)1-22/h1,4-7,9-11,14,23-27H,2-3H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6+,7+,9-,10+,11+,14+/m0/s1
InChIKey
LXVHRMADRNRLNR-ZVIMGNLFSA-N
Chemical Structure
2D Structure
2D structure of [[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R)-2,3,4-trihydroxy-5-oxopentyl] hydrogen phosphate
CAS: 59259-77-7
CID: 172653136
Formula: C15H22BrN5O14P2
MW: 638.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.21
XLogP3-5.4
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count12
Exact Mass636.98219
Monoisotopic Mass636.98219
Topological Polar Surface Area299 Ų
Heavy Atom Count37
Formal Charge0
Complexity896
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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