4-[[(2R,3S,4R,5R)-5-[6-Amino-8-[(3,4-Dichlorophenyl)Methylamino]Purine-1,3,7-Triium-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxymethyl]Benzonitrile
Properties
Property | Value |
---|---|
Formula | C25H25Cl2N7O4 |
IUPAC Name | 4-[[(2r,3s,4r,5r)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]benzonitrile |
Molecular Mass | 558.417 g·mol−1 |
Heat of Formation | -172.1 ± 16.7 kJ·mol−1 |
Dipole Moment | 4.57 ± 1.08 D |
Volume | 607.68 Å 3 |
Surface Area | 514.16 Å 2 |
HOMO Energy | -8.70 ± 0.55 eV |
LUMO Energy | -1.21 ± eV |
Point Group Symmetry | C1 |
InChIKey | WJJGXALWRXQQHY-UMCMBGNQSA-O |
QR Code | Generate QR Code |
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Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | H C N O Cl |