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CHEBI:43195 - 9a-(2-hydroxyethyl)dihydrothiochrome diphosphate

ChEBI IDCHEBI:43195
ChEBI Name9a-(2-hydroxyethyl)dihydrothiochrome diphosphate
Stars
DefinitionA pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group.
Last Modified2 December 2016
DownloadsMolfile
FormulaC14H22N4O8P2S
Net Charge0
Average Mass468.365
Monoisotopic Mass468.06336
SMILESCC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2([C@H](C)O)Nc3nc(C)ncc3CN12
InChIInChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
InChIKeyUQFVHIGKDHNMJT-XPTSAGLGSA-N
ChEBI Ontology
Outgoing Relation(s)
9a-(2-hydroxyethyl)dihydrothiochrome diphosphate (CHEBI:43195) is a organic diphosphate (CHEBI:62889)
9a-(2-hydroxyethyl)dihydrothiochrome diphosphate (CHEBI:43195) is a pyrimidinothiazolopyrimidine (CHEBI:134071)
9a-(2-hydroxyethyl)dihydrothiochrome diphosphate (CHEBI:43195) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
2-{(9aR)-9a-[(1S)-1-hydroxyethyl]-2,7-dimethyl-1,9a-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate
Synonym  Source
2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATEPDBeChem
Manual XrefsDatabases
HE3PDBeChem