2-Amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-Amino-9H-Purin-9-Yl)-3,9,12,18-Tetrahydroxy-3,12-Dioxido-2,4,7,11,13,16-Hexaoxa-3,12-Diphosphatricyclo[13.2.1.0~6,10~]Octadec-17-Yl]-1,9-Dihydro-6H-Purin-6-One

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Properties Simple | Detailed

Formula C20H24N10O13P2
IUPAC Name [(5s)-5-(2-amino-6-oxo-1h-purine-3,7-diium-9-yl)-3,5-dihydroxy-pentoxy]-oxido-phosphanide; [(z,4s,5s)-5-(6-aminopurine-1,3,7-triium-9-yl)-4,5-dihydroxy-3-oxo-pent-1-enyl] dihydrogen phosphate; hydron; hydrate
Molecular Mass 674.411 g·mol−1
Heat of Formation -112.2 ± 16.7 kJ·mol−1
Dipole Moment 4.15 ± 1.08 D
Volume 598.42 Å 3
Surface Area 475.25 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -3.36 ± eV
Point Group Symmetry C1
InChIKey XRILCFTWUCUKJR-INFSMZHSSA-N
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