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63293-07-2 | 3-pyridylacryloamide adenine dinucleotide
CAS No: 63293-07-2 Catalog No: AG00F5UY MDL No:
Product Description
Catalog Number:
AG00F5UY
Chemical Name:
3-pyridylacryloamide adenine dinucleotide
CAS Number:
63293-07-2
IUPAC Name:
[(2R,3S,4R,5R)-3-[(E)-3-amino-3-oxoprop-1-enoxy]-4-hydroxy-5-pyridin-1-ium-1-yloxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
InChI:
InChI=1S/C23H29N7O14P2/c24-14(31)4-7-39-19-13(43-22(18(19)34)29-5-2-1-3-6-29)9-41-46(37,38)44-45(35,36)40-8-12-16(32)17(33)23(42-12)30-11-28-15-20(25)26-10-27-21(15)30/h1-7,10-13,16-19,22-23,32-34H,8-9H2,(H5-,24,25,26,27,31,35,36,37,38)/b7-4+/t12-,13-,16-,17-,18-,19-,22-,23-/m1/s1
InChI Key:
UDQWPVZXGCHJKU-GNUBXELPSA-N
Properties
Complexity:
1180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
1
Exact Mass:
689.125g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
689.468g/mol
Monoisotopic Mass:
689.125g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
310A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-5.1
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