2-[(2E)-3-[(4-Amino-2-Methyl-Pyrimidine-1,3-Diium-5-Id-5-Yl)Methyl]-2-[(2S)-1-Hydroxy-2-Methyl-Butylidene]-4-Methyl-Thiazol-5-Yl]Ethyl Phosphono Hydrogen Phosphate

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Properties Simple | Detailed

Formula C17H29N4O8P2S
IUPAC Name 2-[(2e)-3-[(4-amino-2-methyl-pyrimidine-1,3-diium-5-id-5-yl)methyl]-2-[(2s)-1-hydroxy-2-methyl-butylidene]-4-methyl-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Molecular Mass 511.447 g·mol−1
Heat of Formation -1995.5 ± 16.7 kJ·mol−1
Dipole Moment 2.21 ± 1.08 D
Volume 559.35 Å 3
Surface Area 454.43 Å 2
HOMO Energy -7.59 ± 0.55 eV
LUMO Energy -1.41 ± eV
Point Group Symmetry C1
InChIKey YPBGUNFLCGKRQP-QNYHXWQBSA-N
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