2,2'-[(1S,2S,3R,4S,5S,6R)-4-({5-Deoxy-2-O-[2-Deoxy-2-(Methylamino)-α-L-Glucopyranosyl]-3-C-Formyl-α-L-Lyxofuranosyl}Oxy)-2,5,6-Trihydroxy-1,3-Cyclohexanediyl]Diguanidine

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Properties Simple | Detailed

Formula C21H17N7O12
IUPAC Name 2-[(1r,2s,3s,4r,5s,6s)-5-(diaminomethylideneamino)-2-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylaminooxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-3,4,6-trihydroxycyclohexyl]guanidine
Molecular Mass 559.399 g·mol−1
Heat of Formation -2102.0 ± 16.7 kJ·mol−1
Dipole Moment 5.45 ± 1.08 D
Volume 648.36 Å 3
Surface Area 492.03 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1r,2s,3s,4r,5s,6s)-2-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-3-methylamino-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine
  • 2-[(1r,2s,3s,4r,5s,6s)-2-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine
  • 2-[(1r,2s,3s,4r,5s,6s)-2-[[(2r,3r,4r,5s)-3-[[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-2-tetrahydropyranyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-tetrahydrofuranyl]oxy]-5-guanidino-3,4,6-trihydroxycyclohexyl]guanidine
  • 2-[(1r,2s,3s,4r,5s,6s)-5-(diaminomethylideneamino)-2-[(2r,3r,4r,5s)-3-[(2s,3s,4s,5r,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylamino-oxan-2-yl]oxy-4-hydroxy-4-methanoyl-5-methyl-oxolan-2-yl]oxy-3,4,6-trihydroxy-cyclohexyl]guanidine
  • acon1_001297
  • bpbio1_000355
InChIKey UCSJYZPVAKXKNQ-ZCTIVXDHSA-N
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