CAS 108-55-4

1 2D Structure

CAS 108-55-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide

2.1.2 InChI

InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1

2.1.3 InChI Key

JLEBZPBDRKPWTD-UHFFFAOYSA-O

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2549414

2. Dtxsid20862647

3. Bcp06938

4. Mfcd16621007

5. Nsc358284

6. 1-(

7. A-d-ribofuranosyl)-nicotinamide

8. Bcp06938-1

9. Nsc-358284

10. Sy226268

11. 3-carbamoyl-1-pentofuranosylpyridin-1-ium

12. Ns00122559

13. Nicotinamide Ribose; Nicotinamide-beta-riboside; Srt647; Srt-647; Srt 647

14. 1-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-tetrahydrofuran-2-yl)-1,2-dihydropyridine-3-carboxamide;nicotinamide Ribose; Nicotinamide Riboside; Ribonucleoside

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅N₂O₅+
Molecular Weight	255.25 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	117
Heavy Atom Count	18
Formal Charge	1
Complexity	314
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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