{[(2E)-2-{[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl](Formyl)Amino}-5-Hydroxy-2-Penten-3-Yl]Sulfanyl}Methyl Benzoate

Molecule SVG Image

Properties Simple | Detailed

Formula C20H24N4O4S
IUPAC Name [(e)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]sulfanylmethyl benzoate
Molecular Mass 416.494 g·mol−1
Heat of Formation -501.0 ± 16.7 kJ·mol−1
Dipole Moment 5.02 ± 1.08 D
Volume 484.26 Å 3
Surface Area 353.63 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • 4-((4-amino-2-methyl-5-pyrimidinylmethyl)(formyl)amino)-3-(2-hydroxyethyl)-2-thiapent-3-enyl benzoate
  • [2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]sulfanylmethyl benzoate
  • [2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-hydroxy-pent-2-en-3-yl]sulfanylmethyl benzoate
  • [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]sulfanylmethyl benzoate
  • benzoic acid [[2-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-1-(2-hydroxyethyl)prop-1-enyl]thio]methyl ester
  • benzoic acid [[2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl]thio]methyl ester
  • bt 851
CAS Number(s)
  • 18481-26-0
InChIKey KZZQSQPXTWSHLI-NBVRZTHBSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N