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1,4-Cyclohexanediol, 2-(4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-, (1.alpha.,2.beta.,4.alpha.)-

View entire compound with spectra: 1 MS (GC)

1,4-Cyclohexanediol, 2-(4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-, (1.alpha.,2.beta.,4.alpha.)-
SpectraBase Compound ID JXEhJPDAylc
InChI InChI=1S/C13H16ClN3O2/c1-7-4-9-12(14)15-6-16-13(9)17(7)10-5-8(18)2-3-11(10)19/h4,6,8,10-11,18-19H,2-3,5H2,1H3/t8-,10+,11+/m1/s1
InChIKey WPNMVHGUUHCUNK-MIMYLULJSA-N
Mol Weight 281.74 g/mol
Molecular Formula C13H16ClN3O2
Exact Mass 281.093104 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1yn8rYa2qMR
Name 1,4-Cyclohexanediol, 2-(4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-, (1.alpha.,2.beta.,4.alpha.)-
CAS Registry Number 88095-28-7
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H16ClN3O2
InChI InChI=1S/C13H16ClN3O2/c1-7-4-9-12(14)15-6-16-13(9)17(7)10-5-8(18)2-3-11(10)19/h4,6,8,10-11,18-19H,2-3,5H2,1H3/t8-,10+,11+/m1/s1
InChIKey WPNMVHGUUHCUNK-MIMYLULJSA-N
Molecular Weight 281.743 g/mol
SMILES O[C@]1(C[C@@]([C@](CC1)(O)[H])([n]1c2c(c(Cl)ncn2)cc1C)[H])[H]
SPLASH splash10-0159-0950000000-00b7dfc70540d1a45b26
Source of Spectrum Y-20-927-3
Synonyms (1S,2S,4R)-2-(4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1,4-cyclohexanediol 7-(trans-2',6'-dihydroxy-1'-cyclohexyl)-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine 7H-pyrrolo[2,3-d]pyrimidine, 1,4-cyclohexanediol deriv.
Wiley ID 1284720