N-(5-Cyano-4-Methoxy-1H-Pyrrolo[2,3-D]Pyrimidin-2-Yl)-4-O-(4-O-Methyl-β-D-Glucopyranosyl)-β-D-Glucopyranosylamine

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Properties Simple | Detailed

Formula C21H29N5O11
IUPAC Name 2-[[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-4-methoxy-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Molecular Mass 527.482 g·mol−1
Heat of Formation -1648.7 ± 16.7 kJ·mol−1
Dipole Moment 7.61 ± 1.08 D
Volume 581.96 Å 3
Surface Area 477.47 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -0.91 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-pyrrolo(2,3-d)pyrimidine-5-carbonitrile, 4-methoxy-2-((4-o-(4-o-methyl-beta-d-glucopyranosyl)-beta-d-glucopyranosyl)amino)-
  • 2-[[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-5-methoxy-6-methylol-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methylol-tetrahydropyran-2-yl]amino]-4-methoxy-7h-pyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • 2-[[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-7h-pyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • 2-[[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]-4-methoxy-7h-pyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • 2-[[(2r,3r,4r,5s,6r)-5-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-methoxy-7h-pyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • 2-[[(2r,3r,4r,5s,6r)-5-[[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxy-2-tetrahydropyranyl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]amino]-4-methoxy-7h-pyrrolo[4,5-e]pyrimidine-5-carbonitrile
  • dapiramicin b
CAS Number(s)
  • 90044-18-1
InChIKey CNAGQZVMYBWWLN-LSIARSKGSA-N
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