5'-S-[1-(2-{[(2-Amino-7,7-Dimethyl-4-Oxo-1,4,7,8-Tetrahydro-6-Pteridinyl)Methyl]Amino}Ethyl)-4-Piperidinyl]-5'-Thioadenosine

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Formula C26H32N12O4S
IUPAC Name [(5e)-2-amino-5-[1-[(e)-2-[4-[(2z,4z)-5-(6-aminopurine-1,3,7-triium-9-yl)-2,4-dihydroxy-penta-2,4-dienyl]sulfanylpyridin-4-id-1-yl]ethyliminiomethyl]but-2-ynylimino]-6-oxo-1h-pyrimidin-3-ium-4-yl]azanide; hydron; hydrate
Molecular Mass 618.755 g·mol−1
Heat of Formation -303.9 ± 16.7 kJ·mol−1
Dipole Moment 17.66 ± 1.08 D
Volume 807.2 Å 3
Surface Area 693.07 Å 2
HOMO Energy -7.56 ± 0.55 eV
LUMO Energy -1.84 ± eV
Point Group Symmetry C1
InChIKey SQZWJXDKQKNJEE-KYKAGHOCSA-N
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