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CHEBI:45586 - 1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine

ChEBI IDCHEBI:45586
ChEBI Name1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine
Stars
ASCII Name1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine
DefinitionA carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 1-pro-S, 3-pro-S, and 4-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively.
Last Modified1 August 2011
DownloadsMolfile
FormulaC12H16N2O4
Net Charge0
Average Mass252.270
Monoisotopic Mass252.11101
SMILES[H][C@@]12C[C@]1(n1cc(C)c(=O)nc1=O)C[C@H](O)[C@H]2CO
InChIInChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
InChIKeyXRMLXZVSFIBRRJ-PEFMBERDSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) has functional parent thymine (CHEBI:17821)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) is a C-glycosyl pyrimidine (CHEBI:36991)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) is a carbobicyclic compound (CHEBI:36785)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) is a primary alcohol (CHEBI:15734)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) is a pyrimidone (CHEBI:38337)
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hexan-1-yl]thymine (CHEBI:45586) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
Synonyms  Source
(1S,3S,4R,5S)-3-hydroxy-4-hydroxymethyl-1-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)bicyclo[3.1.0]hexaneChEBI
south-methanocarbathymidineChEBI
Manual XrefsDatabases
SCTPDBeChem
Registry NumbersSources
Reaxys:6930384Reaxys
Citations