S-{(2S)-2-[(1R)-1-(6-Amino-9H-Purin-9-Yl)-2-Oxoethoxy]-3-Oxopropyl}-L-Homocysteine

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Properties Simple | Detailed

Formula C14H18N6O5S
IUPAC Name (2s)-2-amino-4-[(2s)-2-[(1r)-1-(6-aminopurine-1,3,7-triium-9-yl)-2-oxo-ethoxy]-3-oxo-propyl]sulfanyl-butanoic acid
Molecular Mass 382.395 g·mol−1
Heat of Formation -491.7 ± 16.7 kJ·mol−1
Dipole Moment 2.67 ± 1.08 D
Volume 431.44 Å 3
Surface Area 364.83 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[(2s)-2-[(1r)-1-(6-aminopurin-9-yl)-2-oxo-ethoxy]-3-oxo-propyl]sulfanyl-butanoic acid
  • (2s)-2-amino-4-[(2s)-2-[(1r)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropyl]sulfanylbutanoic acid
  • (2s)-2-amino-4-[[(2s)-2-[(1r)-1-(6-amino-9-purinyl)-2-oxoethoxy]-3-oxopropyl]thio]butanoic acid
  • (2s)-2-amino-4-[[(2s)-2-[(1r)-1-(6-aminopurin-9-yl)-2-keto-ethoxy]-3-keto-propyl]thio]butyric acid
  • l-homocysteine, s-(2-(1-(6-amino-9h-purin-9-yl)-2-oxoethoxy)-3-oxopropyl)-, (r-(r*,s*))-
  • s-adenosylhomocysteine-2',3'-dialdehyde
CAS Number(s)
  • 64821-31-4
InChIKey GEUSMJZQXIEKGX-LPEHRKFASA-N
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