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CHEBI:39550 - SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE

Default Structure
ChEBI IDCHEBI:39550
ChEBI NameSPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC16H17N8O19P3
Net Charge0
Average Mass718.271
Monoisotopic Mass717.98228
SMILES[H]OP(=O)(O[H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc([H])nc32)[C@]2([H])O[C@]3(O[C@@]21[H])C([N+](=O)[O-])=C([H])[C@]([H])([N+](=O)[O-])C([H])=C3[N+](=O)[O-]
InChIInChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-7,11-12,15H,3H2,(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t6-,7-,11-,12-,15-,16+/m1/s1
InChIKeyTXMXHIVKIUHZFM-NFBVYZOFSA-N
ChEBI Ontology
Outgoing Relation(s)
SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE (CHEBI:39550) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2',3'-O-[(1s)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(tetrahydrogen triphosphate)PDBeChem
SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATEPDBeChem
Manual XrefsDatabases
128PDBeChem