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606-68-8

Basic Information
CAS No.: 606-68-8
Name: beta-Nicotinamide adenine dinucleotide disodium salt
Molecular Structure:
Molecular Structure of 606-68-8 (beta-Nicotinamide adenine dinucleotide disodium salt)
Formula: C21H27N7Na2O14P2
Molecular Weight: 709.41
Synonyms: 5'-ester with 1,4-dihydro-1-b-D-ribofuranosyl-3-pyridinecarboxamide, disodium salt (9CI);5'-ester with 1,4-dihydro-1-b-D-ribofuranosylnicotinamide, disodium salt (8CI);Disodium NADH;NADHdisodium salt;
EINECS: 210-123-3
Density: N/A
Melting Point: 140-142°C
Boiling Point: 1081.8 °C at 760 mmHg
Flash Point: 608 °C
Solubility: soluble in water
Appearance: beige powder
Hazard Symbols: Xn
Risk Codes: 23/24/25-36/37/38-39/23/24/25-40-22
Safety: 24/25
Transport Information: N/A
PSA: 342.90000
LogP: -0.59060
Synthetic route
606-68-8

β-nicotinamide adenine dinucleotide, disodium salt, reduced form

C21H29N7O14P2(2-)*2Na(1+)

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In water at 20℃; for 5h;91%
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Standards and Recommendations

Loss on Drying(%)  ≤8.0
Purity(%)         >92.0
Thin Layer Chromatography(TLC)   ONE SPOT

Specification

The CAS register number of beta-NADH disodium salt is 606-68-8. It also can be called as beta-Nicotinamide adenine dinucleotide disodium salt and the IUPAC name about this chemical is disodium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate. The molecular formula about this chemical is C21H27N7Na2O14P2 and the molecular weight is 709.41. It belongs to the following product categories, such as Bioproducts; Cofactor; Cofactors and SubstratesBiochemicals and Reagents; NAD and AnalogsResearch Essentials; Nucleosides and NucleotidesEnzymes, Inhibitors, and Substrates; Oxidation-ReductionMetabolic Pathways; Core Bioreagents; Electron Transport and Cellular Respiration; Metabolic Pathways; Metabolites and Cofactors on the Metabolic Pathways Chart; TCA; Oxidation-Reduction; Cofactors; Enzymes, Inhibitors, and Substrates; Biochemicals and Reagents; NAD and Analogs; Nucleosides, Nucleotides, Oligonucleotides and so on.

Physical properties about beta-NADH disodium salt are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 21; (7)#H bond donors: 10; (8)#Freely Rotating Bonds: 15; (9)Polar Surface Area: 337.24Å2; (10)Index of Refraction: 1.845; (11)Molar Refractivity: 135.814 cm3; (12)Molar Volume: 305.236 cm3; (13)Polarizability: 53.841x10-24cm3; (14)Surface Tension: 126.892 dyne/cm; (15)Enthalpy of Vaporization: 166.239 kJ/mol; (16)Boiling Point: 1081.765 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin, it is harmful if swallowed and it is danger of very serious irreversible effects, it is also limited evidence of a carcinogenic effect. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also need avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).

You can still convert the following datas into molecular structure:
(1)SMILES: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N;
(2)InChI: InChI=1/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
(3)InChIKey: BOPGDPNILDQYTO-NNYOXOHSBA
(4)Std. InChI: InChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
(5)Std. InChIKey: BOPGDPNILDQYTO-NNYOXOHSSA-N