(2S,3R)-2-[({9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydro-2-Furanyl]-2-(Methylsulfanyl)-9H-Purin-6-Yl}Carbamoyl)Amino]-3-Hydroxybutanoic Acid (Non-Preferred Name)

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Properties Simple | Detailed

Formula C16H22N6O8S
IUPAC Name (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
Molecular Mass 458.446 g·mol−1
Heat of Formation -1211.1 ± 16.7 kJ·mol−1
Dipole Moment 2.26 ± 1.08 D
Volume 491.62 Å 3
Surface Area 428.23 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanylpurin-6-yl]carbamoylamino]-3-hydroxybutanoic acid
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-methylsulfanyl-purin-6-yl]carbamoylamino]-3-hydroxy-butanoic acid
  • (2s,3r)-2-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-2-(methylthio)purin-6-yl]carbamoylamino]-3-hydroxy-butyric acid
  • (2s,3r)-2-[[[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-2-(methylthio)-6-purinyl]amino]-oxomethyl]amino]-3-hydroxybutanoic acid
  • l-threonine, n-(((2-(methylthio)-9-beta-d-ribofuranosyl-9h-purin-6-yl)amino)carbonyl)-
  • n-((9-beta-d-ribofuranosyl-2-methylthiopurine-6-yl)carbamoyl)threonine
  • rmtpct
CAS Number(s)
  • 70333-82-3
InChIKey MMNYGKPAZBIRKN-DWVDDHQFSA-N
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