1.0 2010-04-08 22:06:51 UTC 2025-11-18 23:00:04 UTC FDB005802 Calamene 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. 8-chloroadenosine 8-Isopropyl-2,5-dimethyl-1,2,3,4-tetrahydronaphthalene Adenosine, 8-chloro- C10H12ClN5O4 301.686 301.057781604 2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol 2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O 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) MHDPPLULTMGBSI-UHFFFAOYSA-N belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Purine nucleosides Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Aromatic heteropolycyclic compounds 6-aminopurines Aminopyrimidines and derivatives Aryl chlorides Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams N-substituted imidazoles Organochlorides Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Primary amines Secondary alcohols Tetrahydrofurans 6-aminopurine Alcohol Amine Aminopyrimidine Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary alcohol Primary amine Purine Purine nucleoside Pyrimidine Secondary alcohol Tetrahydrofuran logp -0.39 ALOGPS logs -1.50 ALOGPS solubility 9.61e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 3.92 ChemAxon iupac 2-(6-amino-8-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ChemAxon average_mass 301.686 ChemAxon mono_mass 301.057781604 ChemAxon smiles NC1=NC=NC2=C1N=C(Cl)N2C1OC(CO)C(O)C1O ChemAxon formula C10H12ClN5O4 ChemAxon 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) ChemAxon inchikey MHDPPLULTMGBSI-UHFFFAOYSA-N ChemAxon polar_surface_area 139.54 ChemAxon refractivity 68.22 ChemAxon polarizability 27.39 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 112799 Specdb::CMs 126358 Specdb::CMs 126653 Specdb::NmrOneD 203467 Specdb::NmrOneD 203468 Specdb::NmrOneD 203469 Specdb::NmrOneD 203470 Specdb::NmrOneD 203471 Specdb::NmrOneD 203472 Specdb::NmrOneD 203473 Specdb::NmrOneD 203474 Specdb::NmrOneD 203475 Specdb::NmrOneD 203476 Specdb::NmrOneD 203477 Specdb::NmrOneD 203478 Specdb::NmrOneD 203479 Specdb::NmrOneD 203480 Specdb::NmrOneD 203481 Specdb::NmrOneD 203482 Specdb::NmrOneD 203483 Specdb::NmrOneD 203484 Specdb::NmrOneD 203485 Specdb::NmrOneD 203486 Specdb::MsMs 88167 Specdb::MsMs 88168 Specdb::MsMs 88169 Specdb::MsMs 150855 Specdb::MsMs 150856 Specdb::MsMs 150857 Specdb::MsMs 3410783 Specdb::MsMs 3410784 Specdb::MsMs 3410785 Specdb::MsMs 3410786 Specdb::MsMs 3410787 Specdb::MsMs 3410788 Common oregano Type 1 specific Origanum vulgare 39352 Common sage Type 1 specific Salvia officinalis 38868 1.65 1.65 1.65 mg/100 g German camomile Type 1 specific Matricaria recutita 127986 Pepper (Spice) Type 1 specific Piper nigrum 13216 Star anise Type 1 specific Illicium verum 124778 65.0 65.0 65.0 mg/100 g Sweet basil Type 1 specific Ocimum basilicum 39350 Sweet bay Type 1 specific Laurus nobilis 85223