2-[5-(Benzylamino)-2-(Methylsulfanyl)-6-Oxo-1(6H)-Pyrimidinyl]-N-[(2S)-5-[(Diaminomethylene)Amino]-1-Oxo-1-(1,3-Thiazol-2-Yl)-2-Pentanyl]Acetamide

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Properties Simple | Detailed

Formula C23H28N8O3S2
IUPAC Name 2-[5-(benzylamino)-2-methylsulfanyl-6-oxo-pyrimidin-1-ium-5-ylium-1-yl]-n-[(1s)-4-guanidino-1-(thiazol-1-ium-3-ide-2-carbonyl)butyl]acetamide
Molecular Mass 528.650 g·mol−1
Heat of Formation -61.6 ± 16.7 kJ·mol−1
Dipole Moment 6.79 ± 1.08 D
Volume 613.41 Å 3
Surface Area 510.13 Å 2
HOMO Energy -8.06 ± 0.55 eV
LUMO Energy -1.84 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(5-benzylamino-2-methylsulfanyl-6-oxo-6h-pyrimidin-1-yl)-n-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
  • 2-[5-(benzylamino)-6-keto-2-(methylthio)pyrimidin-1-yl]-n-[(1s)-4-guanidino-1-(thiazole-2-carbonyl)butyl]acetamide
  • n-[(1s)-4-guanidino-1-(thiazole-2-carbonyl)butyl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]acetamide
  • n-[(1s)-4-guanidino-1-[oxo-(2-thiazolyl)methyl]butyl]-2-[2-(methylthio)-6-oxo-5-(phenylmethylamino)-1-pyrimidinyl]acetamide
  • n-[(2s)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]ethanamide
InChIKey NSVPIISNZVMCCY-INIZCTEOSA-N
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