Nicotinamide Mononucleotide

Synopsis, Chemistry

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Also known as: Nicotinamide mononucleotide, Nicotinamide ribotide, Nmn(+), 3-carbamoyl-1-(5-o-phosphono-beta-d-ribofuranosyl)pyridinium, Nicotinamide ribonucleoside 5'-phosphate, Beta-delta-nmn

Molecular Formula

C₁₁H₁₆N₂O₈P+

Molecular Weight

335.23 g/mol

InChI Key

DAYLJWODMCOQEW-TURQNECASA-O

3-Carbamoyl-1-beta-D-ribofuranosyl pyridinium hydroxide-5'phosphate, inner salt. A nucleotide in which the nitrogenous base, nicotinamide, is in beta-N-glycosidic linkage with the C-1 position of D-ribose. Synonyms: Nicotinamide Ribonucleotide; NMN.

1 2D Structure

Nicotinamide Mononucleotide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

2.1.2 InChI

InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1

2.1.3 InChI Key

DAYLJWODMCOQEW-TURQNECASA-O

2.1.4 Canonical SMILES

C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N

2.1.5 Isomeric SMILES

C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Mononucleotide, Nicotinamide

2. Nicotinamide Mononucleotide

2.2.2 Depositor-Supplied Synonyms

1. Nicotinamide Mononucleotide

2. Nicotinamide Ribotide

3. Nmn(+)

4. 3-carbamoyl-1-(5-o-phosphono-beta-d-ribofuranosyl)pyridinium

5. Nicotinamide Ribonucleoside 5'-phosphate

6. Beta-delta-nmn

7. B-nmn

8. B-d-nmn

9. Schembl6858129

10. Chebi:14648

11. Dtxsid401175036

12. Zinc4228273

13. S5259

14. Q27108984

15. 3-(aminocarbonyl)-1-(5-o-phosphono-beta-d-ribofuranosyl)pyridinium

16. 3-carbamoyl-1-b-d-ribofuranosylpyridinium Hydroxide 5'-phosphate Inner Salt

17. 3-(aminocarbonyl)-1-(5-o-phosphono-b-d-ribofuranosyl)-pyridinium Hydroxide Inner Salt

18. 3-(aminocarbonyl)-1-(5-o-phosphono-b-d-ribofuranosyl)-pyridinium Inner Salt

19. 3-(aminocarbonyl)-1-(5-o-phosphono-beta-delta-ribofuranosyl)-pyridinium Inner Salt

20. 3-carbamoyl-1-beta-delta-ribofuranosylpyridinium Hydroxide 5'-phosphate Inner Salt

21. 3-(aminocarbonyl)-1-(5-o-phosphono-beta-delta-ribofuranosyl)-pyridinium Hydroxide Inner Salt

22. 75414-16-3

2.3 Create Date

2005-06-08

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₆N₂O₈P+
Molecular Weight	335.23 g/mol
XLogP3	-3.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	335.06442747 g/mol
Monoisotopic Mass	335.06442747 g/mol
Topological Polar Surface Area	163 Å²
Heavy Atom Count	22
Formal Charge	1
Complexity	457
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1