[[(2S,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-2-(Hydroxymethyl)-2,5-Dihydrofuran-3-Yl]Amino]-[Bis(2-Chloroethyl)Amino]Phosphinic Acid

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Properties Simple | Detailed

Formula C14H20Cl2N7O4P
IUPAC Name [[(2s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-2-(hydroxymethyl)-2,5-dihydrofuran-3-yl]amino]-[bis(2-chloroethyl)amino]phosphinic acid
Molecular Mass 452.233 g·mol−1
Heat of Formation -719.1 ± 16.7 kJ·mol−1
Dipole Moment 6.38 ± 1.08 D
Volume 469.69 Å 3
Surface Area 370.06 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -0.48 ± eV
Point Group Symmetry C1
InChIKey XRZQTCUKLGZWBJ-GHMZBOCLSA-O
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Elements C Cl H O N P