(4S)-4-Amino-1-(4-{[(3S)-3-Amino-5-(N-Methylcarbamimidamido)Pentanoyl]Amino}-2,3,4-Trideoxy-β-D-Erythro-Hex-2-Enopyranuronosyl)-4-Hydroxy-3,4-Dihydro-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C17H28N8O6
IUPAC Name (2s,3s,6r)-3-[[(3s)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-[(6s)-6-amino-6-hydroxy-2-oxo-1h-pyrimidin-3-yl]-3,6-dihydro-2h-pyran-2-carboxylic acid
Molecular Mass 440.454 g·mol−1
Heat of Formation -907.1 ± 16.7 kJ·mol−1
Dipole Moment 6.44 ± 1.08 D
Volume 505.73 Å 3
Surface Area 435.19 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy 3.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-(carbamimidoyl-methyl-amino)pentanoyl]amino]-6-[(4s)-4-amino-4-hydroxy-2-oxo-3h-pyrimidin-1-yl]-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-(carbamimidoyl-methylamino)-1-oxopentyl]amino]-6-[(4s)-4-amino-4-hydroxy-2-oxo-3h-pyrimidin-1-yl]-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-3-amino-5-(carbamimidoyl-methylamino)pentanoyl]amino]-6-[(4s)-4-amino-4-hydroxy-2-oxo-3h-pyrimidin-1-yl]-3,6-dihydro-2h-pyran-2-carboxylic acid
  • (2s,3s,6r)-3-[[(3s)-5-(amidino-methyl-amino)-3-amino-pentanoyl]amino]-6-[(4s)-4-amino-4-hydroxy-2-keto-3h-pyrimidin-1-yl]-3,6-dihydro-2h-pyran-2-carboxylic acid
  • 6-(4-amino-4-hydroxy-2-oxo-3,4-dihydro-2h-pyrimidin-1-yl)-3-[3-amino-5-(n-methyl-guanidino)-pent anoylamino]-3,6-dihydro-2h-pyran-2-carboxylic acid
  • bst
  • tetrahedral intermediate of blasticidin s
InChIKey MVFPGTZTOAHVBP-HXYLPHSESA-N
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