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[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2-bromo-6-chloro-purin-9-yl)tetrahydrofuran-2-yl]methyl acetate

View entire compound with spectra: 1 MS (GC)

[(2R,3R,4R,5R)-3,4-diacetoxy-5-(2-bromo-6-chloro-purin-9-yl)tetrahydrofuran-2-yl]methyl acetate
SpectraBase Compound ID 5nRWbFkdwSg
InChI InChI=1S/C16H16BrClN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKey FALQPDDXFMGVNW-SDBHATRESA-N
Mol Weight 491.68 g/mol
Molecular Formula C16H16BrClN4O7
Exact Mass 489.98909 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LFrQdXzyXX6
Name [(2R,3R,4R,5R)-3,4-diacetoxy-5-(2-bromo-6-chloro-purin-9-yl)tetrahydrofuran-2-yl]methyl acetate
Alternate Name(s) [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-bromanyl-6-chloranyl-purin-9-yl)oxolan-2-yl]methyl ethanoate [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate acetic acid [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-bromo-6-chloro-9-purinyl)-2-oxolanyl]methyl ester
CAS Registry Number 40896-58-0
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H16BrClN4O7
InChI InChI=1S/C16H16BrClN4O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKey FALQPDDXFMGVNW-SDBHATRESA-N
Molecular Weight 491.682 g/mol
SMILES c12[n](cnc2c(Cl)nc(n1)Br)[C@]1([C@@]([C@](OC(=O)C)([C@](O1)(COC(=O)C)[H])[H])(OC(=O)C)[H])[H]
SPLASH splash10-0a4i-0090000000-2dcc6e53d59a8e15d150
Source of Spectrum I-59-2611-0
Wiley ID 1397137