Cas no 56541-76-5 (5-Methylnicotinamide-adenine dinucleotide)
56541-76-5 structure
Product Name:5-Methylnicotinamide-adenine dinucleotide
CAS No:56541-76-5
MF:C22H29N7O14P2
MW:677.451686620712
CID:376272
Update Time:2023-08-02
5-Methylnicotinamide-adenine dinucleotide Chemical and Physical Properties
Names and Identifiers
-
- LogP
- (2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3
- 5-methylnicotinamide-adenine dinucleotide
- 5'-ester with 3-(aminocarbonyl)-5-methyl-1-b-D-ribofuranosylpyridinium, inner salt (9CI)
- Adenosine5'-(trihydrogen diphosphate), P'®
- 5-Methyl-NAD
- Adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-methyl-1-beta-D-ribofuranosylpyridinium hydroxide, inner salt
- 5-Methylnicotinamide-adenine dinucleotide
-
- Inchi： 1S/C22H29N7O14P2/c1-9-2-10(19(24)34)4-28(3-9)21-16(32)14(30)11(41-21)5-39-44(35,36)43-45(37,38)40-6-12-15(31)17(33)22(42-12)29-8-27-13-18(23)25-7-26-20(13)29/h2-4,7-8,11-12,14-17,21-22,30-31,33H,5-6H2,1H3,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,21-,22-/m1/s1
- InChI Key： RJSCGLJSQBHFOX-SWOWCTPLSA-N
- SMILES： P(=O)(O)(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H]([N+]2C=C(C(N)=O)C=C(C)C=2)O1)[O-])O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O
Computed Properties
- Exact Mass: 677.124772
- Monoisotopic Mass: 677.124772
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 7
- Hydrogen Bond Acceptor Count: 18
- Heavy Atom Count: 45
- Rotatable Bond Count: 11
- Complexity: 1160
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -4.4
- Topological Polar Surface Area: 321
Experimental Properties
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- PSA: 341.70000
- LogP: -0.80390
5-Methylnicotinamide-adenine dinucleotide Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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4. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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