9-(b-D-Arabinofuranosyl)-8-chloroadenine
PubChem CID: 337175
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| Compound Synonyms | 9-(b-D-Arabinofuranosyl)-8-chloroadenine, CHEMBL1333540, DTXSID50955955, NSC354258, SB17113, NCGC00096095-01, NCI60_003182, PD054787, 8-Chloro-9-pentofuranosyl-9H-purin-6-amine |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Description | Calamene 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. Calamene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Calamene can be found in a number of food items such as common oregano, star anise, german camomile, and sweet bay, which makes calamene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Is Pains | False |
| Molecular Formula | C10H12ClN5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHDPPLULTMGBSI-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 8-chloroadenosine, 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene, Adenosine, 8-chloro- |
| Compound Name | 9-(b-D-Arabinofuranosyl)-8-chloroadenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.058 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 301.058 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 301.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8547779999999998 |
| Inchi | InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14) |
| Smiles | C1=NC(=C2C(=N1)N(C(=N2)Cl)C3C(C(C(O3)CO)O)O)N |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Verum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all