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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 09:30, 6 December 2011 (Saving copy of the {{chembox}} taken from revid 464225641 of page Nicotinamide_adenine_dinucleotide for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI', 'KEGG').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 09:30, 6 December 2011 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 464225641 of page Nicotinamide_adenine_dinucleotide for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI', 'KEGG').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 464225641 of page Nicotinamide_adenine_dinucleotide with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Skeletal formula of the oxidized form
Ball-and-stick model of the oxidized form
Names
Other names Diphosphopyridine nucleotide (DPN), Coenzyme I
Identifiers
CAS Number
3D model (JSmol)
ChEBI
ChemSpider
DrugBank
IUPHAR/BPS
KEGG
PubChem CID
RTECS number
  • UU3450000
UNII
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)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1Key: BAWFJGJZGIEFAR-NNYOXOHSSA-N
  • InChI=1/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)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1Key: BAWFJGJZGIEFAR-NNYOXOHSBR
SMILES
  • O=C(N)c1ccc(c1)2O((O)2O)COP()(=O)OP(=O)(O)OC5O(n4cnc3c(ncnc34)N)(O)5O
Properties
Chemical formula C21H27N7O14P2
Molar mass 663.43 g/mol
Appearance White powder
Melting point 160 °C
Hazards
Occupational safety and health (OHS/OSH):
Main hazards Not hazardous
NFPA 704 (fire diamond)
NFPA 704 four-colored diamondHealth 1: Exposure would cause irritation but only minor residual injury. E.g. turpentineFlammability 1: Must be pre-heated before ignition can occur. Flash point over 93 °C (200 °F). E.g. canola oilInstability 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g. liquid nitrogenSpecial hazards (white): no code
1 1 0
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound