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NAADP tetrasodium salt

CAT: 0013-GTR19201084Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201084Size:25 mg
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Description
NAADP tetrasodium salt
CAS Number
5502-96-5
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
Nc1ncnc2n (cnc12) [C@@H]1O[C@H] (COP (O) (=O) OP ([O-]) (=O) OC[C@H]2O[C@H] ([C@H] (O) [C@@H]2O) [n+]2cccc (c2) C (O) =O) [C@@H] (O) [C@H]1OP (O) (O) =O
Molecular Formula
C21H27N6O18P3
Molecular Weight
744.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nicotinic Acid Adenine Dinucleotide Phosphate
CAS Number5502-96-5
PubChem CID123952
IUPAC Name[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular FormulaC21H27N6O18P3
Molecular Weight744.4
XLogP-6.5
Topological Polar Surface Area362
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count13
Heavy Atom Count48
Formal Charge0
Complexity1290
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)OP(=O)(O)O)O)O)O)C(=O)O
InChI
InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKey
QOTXBMGJKFVZRD-HISDBWNOSA-N
Chemical Structure
2D Structure
2D structure of Nicotinic Acid Adenine Dinucleotide Phosphate
CAS: 5502-96-5
CID: 123952
Formula: C21H27N6O18P3
MW: 744.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.4
XLogP3-6.5
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count22
Rotatable Bond Count13
Exact Mass744.05946903
Monoisotopic Mass744.05946903
Topological Polar Surface Area362 Ų
Heavy Atom Count48
Formal Charge0
Complexity1290
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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