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

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ChEBI Name 9a-(2-hydroxyethyl)dihydrothiochrome diphosphate
ChEBI ID CHEBI:43195
Definition A pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C14H22N4O8P2S
Net Charge 0
Average Mass 468.361
Monoisotopic Mass 468.06336
InChI InChI=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
InChIKey UQFVHIGKDHNMJT-XPTSAGLGSA-N
SMILES N12[C@](NC3=C(C1)C=NC(=N3)C)(SC(=C2C)CCOP(OP(O)(=O)O)(=O)O)[C@H](C)O
ChEBI Ontology
Outgoing 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 DIPHOSPHATE PDBeChem
Manual Xref Database
HE3 PDBeChem
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Last Modified
02 December 2016