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29908-03-0 molecular structure
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(2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

ChemBase ID: 5
Molecular Formular: C15H22N6O5S
Molecular Mass: 398.43738
Monoisotopic Mass: 398.13723883
SMILES and InChIs

SMILES:
[S+](C[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(CC[C@H](N)C(=O)[O-])C
Canonical SMILES:
C[S+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)[O-])N
InChI:
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
InChIKey:
MEFKEPWMEQBLKI-AIRLBKTGSA-N

Cite this record

CBID:5 http://www.chembase.cn/molecule-5.html

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