(3R,8S)-1-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]-8-{3-[(Diaminomethylene)Amino]Propyl}-3-Hydroxy-5-Oxo-2,4-Dioxa-7-Aza-3-Phosphanonan-9-Oic Acid 3-Oxide (Non-Preferred Name)

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Properties Simple | Detailed

Formula C18H28N9O10P
IUPAC Name [[[(4s)-4-[[2-[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-oxo-ethyl]amino]-4-carboxy-butyl]amino]-azaniumylidene-methyl]azanide
Molecular Mass 561.443 g·mol−1
Heat of Formation -1893.1 ± 16.7 kJ·mol−1
Dipole Moment 5.06 ± 1.08 D
Volume 606.85 Å 3
Surface Area 447.24 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[2-[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-2-oxoethyl]amino]-5-guanidinopentanoic acid
  • (2s)-2-[[2-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-oxo-ethyl]amino]-5-(diaminomethylideneamino)pentanoic acid
  • (2s)-2-[[2-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-keto-ethyl]amino]-5-guanidino-valeric acid
  • (2s)-2-[[2-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-2-oxo-ethyl]amino]-5-guanidino-pentanoic acid
  • arginine-n-methylcarbonyl phosphoric acid 5'-adenosine ester
  • iot
InChIKey PLEMKERVZBXYMR-CWPZRQPOSA-N
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