beta-Diphosphopyridine nucleotide

The beta-Diphosphopyridine nucleotide, with the CAS registry number 53-84-9, is also known as Pyridinium, 3-carbamoyl-1-beta-D-ribofuranosyl-, hydroxide, 5'-ester with adenosine 5'-5'-(trihydrogen pyrophosphate), inner salt. It belongs to the product categories of Bioproducts; Cofactor; Biochemistry; Enzymes and Coenzymes in Nucleic Acids; Nucleosides, Nucleotides & Related Reagents; Vitamin Related Compounds; Vitamins. Its EINECS number is 200-184-4. This chemical's molecular formula is C₂₁H₂₇N₇O₁₄P₂ and molecular weight is 663.43. What's more, its systematic name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] phosphate. Its classification codes are: (1)Antagonist [to alcohol and narcotics]; (2)Mutation data. This chemical should be sealed and stored with the storage temperature of 4 °C. It is a coenzyme composed of ribosylnicotinamide 5'-diphosphate coupled to adenosine 5'-phosphate by pyrophosphate linkage. It is found widely in nature and is involved in numerous enzymatic reactions. It is used in biochemical and medical research.

Physical properties of beta-Diphosphopyridine nucleotide are: (1)ACD/LogP: -7.242; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.57; (4)ACD/LogD (pH 7.4): -6.64; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 21; (10)#H bond donors: 10; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 343.54 Å².

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, and it is harmful as it has a possible risk of irreversible effects through inhalation, in contact with skin and if swallowed. It is harmful by inhalation, in contact with skin and if swallowed. This substance has a limited evidence of a carcinogenic effect. In case of contact with eyes, you must rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: NC(=O)c1ccc[n+](c1)[C@@H]5O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@@H](n3cnc2c(N)ncnc23)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]5O
(2)Std. InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
(3)Std. InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-M

The toxicity data is as follows: