(2S)-2-({6-[(3-Chlorophenyl)Amino]-9-Isopropyl-9H-Purin-2-Yl}Amino)-3-Methyl-1-Butanol

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Properties Simple | Detailed

Formula C19H25ClN6O
IUPAC Name (2s)-2-[[6-(3-chloroanilino)-9-isopropyl-purin-9-ium-2-yl]amino]-3-methyl-butan-1-ol
Molecular Mass 388.894 g·mol−1
Heat of Formation 2.9 ± 16.7 kJ·mol−1
Dipole Moment 3.17 ± 1.08 D
Volume 469.75 Å 3
Surface Area 393.02 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[6-[(3-chlorophenyl)amino]-9-isopropyl-2-purinyl]amino]-3-methylbutan-1-ol
  • (2s)-2-[[6-[(3-chlorophenyl)amino]-9-isopropyl-purin-2-yl]amino]-3-methyl-butan-1-ol
  • (2s)-2-[[6-[(3-chlorophenyl)amino]-9-propan-2-yl-purin-2-yl]amino]-3-methyl-butan-1-ol
InChIKey PMXCMJLOPOFPBT-OAHLLOKOSA-N
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Elements H C N O Cl