| CAS Number | 409344-71-4 |
| Catalog Number | AG00CHN7(AGN-PC-0JEKNL) |
| Chemical Name | PSB-1115 (potassium salt) |
| IUPAC Name | potassium;4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate;trihydrate |
| InChI | InChI=1S/C14H14N4O5S.K.3H2O/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23;;;;/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23);;3*1H2/q;+1;;;/p-1 |
| InChI Key | NGCSVSRWWILLPQ-UHFFFAOYSA-M |
| MDL Number | MFCD06411605 |
| Molecular Formula | C14H13KN4O5S |
| Molecular Weight | 388.4401 |
| SMILES | O=C1N(CCC)C(C(NC(C2=CC=C(S([O-])(=O)=O)C=C2)=N3)=C3N1)=O.[K+] |
| Synonyms | 409344-71-4,
CTK8E7914,
DTXSID40849536,
Potassium 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate--water (1/1/3),
PSB 1115,
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| Complexity | 617 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 442.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 442.484g/mol |
| Monoisotopic Mass | 442.056g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 147A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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