Molecular Structure:
CAS No.:
113512-14-4
Product Name.:
CCD No.:CCD00239818
Formula:C9 H12 N4 O3 S
MolWeight:256.285
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| Product Name： | 8-((2-HYDROXYETHYL)THIO)THEOBROMINE |
| CAS： | 113512-14-4 |
| English Synonyms： | 8-((2-HYDROXYETHYL)THIO)THEOBROMINE |
| MDL Number.： | MFCD01682403 |
| H bond acceptor： | 7 |
| H bond donor： | 2 |
| Smile： | Cn1c2c(=O)[nH]c(=O)n(c2nc1SCCO)C |
| InChi： | InChI=1S/C9H12N4O3S/c1-12-5-6(10-9(12)17-4-3-14)13(2)8(16)11-7(5)15/h14H,3-4H2,1-2H3,(H,11,15,16) |
| InChiKey： | InChIKey=ONYAHIBWAGPFSO-UHFFFAOYSA-N |
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