(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-(4-Amino-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl}Sulfanyl)Butanoic Acid

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Properties Simple | Detailed

Formula C15H21N5O5S
IUPAC Name (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
Molecular Mass 383.423 g·mol−1
Heat of Formation -714.9 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 430.91 Å 3
Surface Area 368.47 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-amino-7-pyrrolo[3,2-e]pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methylthio]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butyric acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminopyrrolo[3,2-e]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
InChIKey VIRPSVXGKGPXDV-NDXSAKOMSA-N
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