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Search term: IMWOXEZVYQDRDF-MCZXNMLPSA-J (Found by InChIKey (full match))

ChemSpider 2D Image | (2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)-5-
hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oate (non-preferred name
) | C41H61N9O28P2

(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)-5- hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oate (non-preferred name )

  • Molecular FormulaC41H61N9O28P2
  • Average mass1189.916 Da
  • Monoisotopic mass1189.312378 Da
  • ChemSpider ID26332212
  • Charge - Charge

    defined stereocentres - 16 of 16 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)-5- hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oat [German] [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]phosphinato}oxy)-5- hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-trimethyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oate (non-preferred name ) [ACD/IUPAC Name]
(2R,5R,8S,13R,16S,19R)-19-{[(2R,3R,4R,5S,6R)-3-Acétamido-2-({[({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}phosphinato)oxy]phosphinato}oxy)-5- hydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-4-yl]oxy}-8-[(4R)-4-ammonio-4-carboxylatobutyl]-13-carboxylato-2,5,16-triméthyl-4,7,10,15,18-pentaoxo-3,6,9,14,17-pentaazaicosan-1-oate (non-preferred name ) [French] [ACD/IUPAC Name]
UDP-Mur2Ac-L-Ala-γ-D-Glu-A2pm-D-Ala-D-Ala
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine
UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine
UDP-N-acetylmuramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alaninate(4-)
UDP-N-acetyl-α-D-muramoyl-L-alanyl-γ-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
  • Miscellaneous
    • Chemical Class:

      Tetranion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. ChEBI CHEBI:61386

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 37
#H bond donors: 18
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: -6.78
ACD/LogD (pH 5.5): -14.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -14.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 608 Å2
Polarizability:
Surface Tension:
Molar Volume:

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