7-(5-S-Methyl-5-Thio-β-D-Ribofuranosyl)-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine

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Properties Simple | Detailed

Formula C12H17N4O3S
IUPAC Name (2r,3r,4s,5s)-2-(4-aminopyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol
Molecular Mass 297.353 g·mol−1
Heat of Formation -328.9 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 331.22 Å 3
Surface Area 291.4 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5s)-2-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5s)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(methylsulfanylmethyl)tetrahydrofuran-3,4-diol
  • (2r,3r,4s,5s)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(methylthio)methyl]tetrahydrofuran-3,4-diol
  • 2-(4-amino-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methylsulfanylmethyl-tetrahydro-furan-3,4-diol
  • 5'-deoxy-5'-(methylthio)-tubercidin
  • mth
InChIKey WBPLMFVTQMIPLW-MFYTUXHUSA-N
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