7-Methylxanthosine
PubChem CID: 23724732
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| Compound Synonyms | 7-Methylxanthosine, 29885-96-9, CHEBI:49310, 9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium, 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-2,6-dione, SCHEMBL2933608, DTXSID501315948, FM165781, Q27121614 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | SYPRQIWERSQQNL-KQYNXXCUSA-O |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Compound Name | 7-Methylxanthosine |
| Description | 7-methylxanthosine is a member of the class of compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. 7-methylxanthosine is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 7-methylxanthosine can be found in arabica coffee, which makes 7-methylxanthosine a potential biomarker for the consumption of this food product. |
| Exact Mass | 299.099 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 299.099 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 299.26 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3H-purin-9-ium-2,6-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/p+1/t4-,6-,7-,10-/m1/s1 |
| Smiles | CN1C=[N+](C2=C1C(=O)NC(=O)N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| Xlogp | -2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C11H15N4O6+ |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all