| CAS Number | 2093393-05-4 |
| Catalog Number | AG01FNFH(AGN-PC-3H4BEG) |
| Chemical Name | 3,7-Dihydro-3-[3-(3-hydroxyphenyl)-2-propyn-1-yl]-1,7-dimethyl-8-(methylsulfonyl)-1H-purine-2,6-dione |
| IUPAC Name | 3-[3-(3-hydroxyphenyl)prop-2-ynyl]-1,7-dimethyl-8-methylsulfonylpurine-2,6-dione |
| InChI | InChI=1S/C17H16N4O5S/c1-19-13-14(18-16(19)27(3,25)26)21(17(24)20(2)15(13)23)9-5-7-11-6-4-8-12(22)10-11/h4,6,8,10,22H,9H2,1-3H3 |
| InChI Key | ZTQLCNOQWGSELY-UHFFFAOYSA-N |
| MDL Number | MFCD31657332 |
| Molecular Formula | C17H16N4O5S |
| Molecular Weight | 388.3977 |
| SMILES | Oc1cccc(c1)C#CCn1c(=O)n(C)c(=O)c2c1nc(n2C)S(=O)(=O)C |
| Synonyms | TC13172,
2093393-05-4,
BCP25145,
HY-101524,
CS-0021627,
|
| Complexity | 795 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 388.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 388.398g/mol |
| Monoisotopic Mass | 388.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
Lot Number