[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (2R,3S,4S)-5-[(4As,10Ar)-7,8-Dimethyl-2,4-Dioxo-1,3,4,4A,5,10A-Hexahydrobenzo[G]Pteridin-10(2H)-Yl]-2,3,4-Trihydroxypentyl Dihydrogen Diphosphate

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Formula C27H42N9O15P2
IUPAC Name (4-amino-6-isocyanato-pyrimidine-1,3-diium-5-id-5-yl)-methyl-azanide; hydron; [hydroperoxy-[2-hydroxy-5-[(3z)-3-[hydroxy(ureido)methylene]-6,7-dimethyl-4h-quinoxalin-1-yl]pent-3-ynoxy]phosphanyl] 4-hydroxybut-2-ynyl hydrogen phosphate; trihydrate
Molecular Mass 802.685 g·mol−1
Heat of Formation -2038.8 ± 16.7 kJ·mol−1
Dipole Moment 35.00 ± 1.08 D
Volume 913.93 Å 3
Surface Area 732.73 Å 2
HOMO Energy -6.91 ± 0.55 eV
LUMO Energy -2.75 ± eV
Point Group Symmetry C1
InChIKey VSWYNLHGQAGAHX-AWYOOINRSA-N
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