ChemSpider 2D Image | 4-[2-{[(6-Amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methyl-4-pyrimidinyl)carbonyl]amino}-1-{[(2R,3S,4S,5R,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymet hyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-({(2R,3S,4S)-5-[(1-{[2-(4-{[3-(dimethylsulfonio)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]amino }-3-hydroxy-1-oxo-2-butanyl)amino]-3-hydroxy | C55H83N17O21S3

4-[2-{[(6-Amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methyl-4-pyrimidinyl)carbonyl]amino}-1-{[(2R,3S,4S,5R,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymet hyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-({(2R,3S,4S)-5-[(1-{[2-(4-{[3-(dimethylsulfonio)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]amino }-3-hydroxy-1-oxo-2-butanyl)amino]-3-hydroxy

  • Molecular FormulaC55H83N17O21S3
  • Average mass1414.544 Da
  • Monoisotopic mass1413.511108 Da
  • ChemSpider ID8662072

  • defined stereocentres - 13 of 19 defined stereocentres

More details:

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

4-[2-{[(6-Amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methyl-4-pyrimidinyl)carbonyl]amino}-1-{[(2R,3S,4S,5R,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymet hyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-({(2R,3S,4S)-5-[(1-{[2-(4-{[3-(dimethylsulfonio)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]amino }-3-hydroxy-1-oxo-2-butanyl)amino]-3-hydroxy [ACD/IUPAC Name]
4-[2-{[(6-Amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-methyl-4-pyrimidinyl)carbonyl]amino}-1-{[(2R,3S,4S,5R,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymet hyl)tetrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-3-({(2R,3S,4S)-5-[(1-{[2-(4-{[3-(dimethylsulfonio)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)ethyl]amino }-3-hydroxy-1-oxo-2-butanyl)amino]-3-hydroxy [German] [ACD/IUPAC Name]
4-[2-{[(6-Amino-2-{3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl}-5-méthyl-4-pyrimidinyl)carbonyl]amino}-1-{[(2R,3S,4S,5R,6S)-3-{[(2R,3S,4S,5R,6R)-4-(carbamoyloxy)-3,5-dihydroxy-6-(hydroxymét hyl)tétrahydro-2H-pyran-2-yl]oxy}-4,5-dihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-3-({(2R,3S,4S)-5-[(1-{[2-(4-{[3-(diméthylsulfonio)propyl]carbamoyl}-2,4'-bi-1,3-thiazol-2'-yl)éthyl]amino }-3-hydroxy-1-oxo-2-butanyl)amino]-3-hydroxy [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 38
#H bond donors: 25
#Freely Rotating Bonds: 36
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 668 Å2
Polarizability:
Surface Tension:
Molar Volume:

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