Diamino-N-(4-{[(2'-{(5S,8S,9S,10R,13S)-15-{6-Amino-2-[(1S)-3-Amino-1-{[(2S)-2,3-Diamino-3-Oxopropyl]Amino}-3-Oxopropyl]-5-Methyl-4-Pyrimidinyl}-13-[(R)-{[(2R,3S,4S,5S,6S)-3-{[(2R,3S,4S,5R,6R)-4-(Carbamoyloxy)-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl]Oxy}-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-2-Yl]Oxy}(1H-Imidazol-5-Yl)Methyl]-9-Hydroxy-5-[(1R)-1-Hydroxyethyl]-8,10-Dimethyl-4,7,12,15-Tetraoxo-3,6,11,14-Tetraazapen

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Properties Simple | Detailed

Formula C55H85N20O21S2+
IUPAC Name 4-[[2-[2-[2-[[(2s,3r)-2-[[(2s,3s,4r)-4-[[(2s,3r)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2r,3s,4s,5r,6r)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1h-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]butyl-(diaminomethylene)ammonium
Molecular Mass 1426.515 g·mol−1
Heat of Formation 3644.9 ± 16.7 kJ·mol−1
Dipole Moment 17.27 ± 1.08 D
Volume 1304.66 Å 3
Surface Area 1028.89 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -4.17 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[2-[2-[2-[[(2s,3r)-2-[[(2s,3s,4r)-4-[[(2s,3r)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2r,3s,4s,5r,6r)-4-carbamoyloxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-(3h-imidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]butyl-(diaminomethylene)ammonium
  • 4-[[2-[2-[2-[[(2s,3r)-2-[[(2s,3s,4r)-4-[[(2s,3r)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-[(2r,3s,4s,5s,6s)-3-[(2r,3s,4s,5r,6r)-4-aminocarbonyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3h-imidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]butyl-(diaminomethylidene)azanium
  • 4-[[2-[2-[2-[[(2s,3r)-2-[[(2s,3s,4r)-4-[[(2s,3r)-2-[[6-amino-2-[(1s)-3-amino-1-[[(2s)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[(2r,3s,4s,5s,6s)-3-[(2r,3s,4s,5r,6r)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(3h-imidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]amino]butyl-(diaminomethylene)ammonium
  • blb
InChIKey NBLHOLNNKJBEDC-XOGQCRKLSA-O
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