1-(4-{[1-(2-Amino-5-Formyl-7-Methyl-4-Oxo-1,4,5,6,7,8-Hexahydro-6-Pteridinyl)Ethyl]Amino}Phenyl)-1-Deoxy-5-O-{5-O-[(1,3-Dicarboxypropoxy)(Hydroxy)Phosphoryl]Pentofuranosyl}Pentitol

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Properties Simple | Detailed

Formula C31H46N6O17P+
IUPAC Name (2r)-2-[[(2r,3s,4r,5s)-5-[(2r,3s,4s)-5-[4-[[(1r)-1-[(6s,7s)-2-amino-5-formyl-7-methyl-4-oxo-7,8-dihydro-6h-pteridin-1-ium-4a-ylium-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid
Molecular Mass 805.701 g·mol−1
Heat of Formation -3218.1 ± 16.7 kJ·mol−1
Dipole Moment 11.54 ± 1.08 D
Volume 889.15 Å 3
Surface Area 738.02 Å 2
HOMO Energy -8.01 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
InChIKey RMPHWTMYCVTPKB-KXCCJVBOSA-N
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