1.0 2010-04-08 22:09:49 UTC 2018-05-28 23:31:29 UTC FDB011766 Decarbamoylneosaxitoxin Isolated from the crab Zosimus aeneus. Decarbamoylneosaxitoxin C9H16N6O4 272.2611 272.12330303 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol 4-(hydroxymethyl)-2,6-diimino-hexahydropyrrolo[1,2-c]purine-5,10,10-triol 68683-58-9 OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13) KUMXVBFFVVLQFX-UHFFFAOYSA-N belongs to the class of organic compounds known as saxitoxins, gonyautoxins, and derivatives. Saxitoxins, gonyautoxins, and derivatives are compounds with a structure based on a 2,6-diamino-4-methyl-pyrrolo[1,2-c]purin-10-ol skeleton. Saxitoxins, gonyautoxins, and derivatives Organic compounds Phenylpropanoids and polyketides Saxitoxins, gonyautoxins, and derivatives Aliphatic heteropolycyclic compounds Alkaloids and derivatives Azacyclic compounds Carbonyl hydrates Carboximidamides Diazinanes Hydrocarbon derivatives Imidazolidines Imidazopyrimidines Imines N-hydroxyguanidines Organopnictogen compounds Polyols Primary alcohols Pyrrolidines 1,3-diazinane Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Azacycle Carbonyl hydrate Carboximidamide Guanidine Hydrocarbon derivative Imidazolidine Imidazopyrimidine Imine N-hydroxyguanidine Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary alcohol Pyrrolidine Saxitoxin-gonyautoxin skeleton logp -2.00 ALOGPS logs -1.87 ALOGPS solubility 3.68e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 10.87 ChemAxon pka_strongest_basic 10.1 ChemAxon iupac 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-5,10,10-triol ChemAxon average_mass 272.2611 ChemAxon mono_mass 272.12330303 ChemAxon smiles OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O ChemAxon formula C9H16N6O4 ChemAxon inchi InChI=1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13) ChemAxon inchikey KUMXVBFFVVLQFX-UHFFFAOYSA-N ChemAxon polar_surface_area 159.16 ChemAxon refractivity 82.36 ChemAxon polarizability 25.25 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 10 ChemAxon donor_count 8 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10651 Specdb::CMs 43423 Specdb::CMs 165020 Specdb::MsMs 64827 Specdb::MsMs 64828 Specdb::MsMs 64829 Specdb::MsMs 122097 Specdb::MsMs 122098 Specdb::MsMs 122099 Specdb::MsMs 2444125 Specdb::MsMs 2444126 Specdb::MsMs 2444127 Specdb::MsMs 2522286 Specdb::MsMs 2522287 Specdb::MsMs 2522288 Specdb::NmrOneD 121338 Specdb::NmrOneD 121339 Specdb::NmrOneD 121340 Specdb::NmrOneD 121341 Specdb::NmrOneD 121342 Specdb::NmrOneD 121343 Specdb::NmrOneD 121344 Specdb::NmrOneD 121345 Specdb::NmrOneD 121346 Specdb::NmrOneD 121347 Specdb::NmrOneD 121348 Specdb::NmrOneD 121349 Specdb::NmrOneD 121350 Specdb::NmrOneD 121351 Specdb::NmrOneD 121352 Specdb::NmrOneD 121353 Specdb::NmrOneD 121354 Specdb::NmrOneD 121355 Specdb::NmrOneD 121356 Specdb::NmrOneD 121357 HMDB33663 #<Reference:0x000055ce307f19b8>