1.0 2010-04-08 22:13:13 UTC 2025-11-19 01:55:57 UTC FDB017652 Decarbamoylsaxitoxin Isolated from various shellfish DCSTX-saxitoxin Decarbamoylsaxitoxin Decarbamylsaxitoxin C9H16N6O3 256.2617 256.128388408 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-10,10-diol 4-(hydroxymethyl)-2,6-diimino-hexahydro-1H-pyrrolo[1,2-c]purine-10,10-diol 58911-04-9 OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12 InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14) VRRIYZJUSNMZMP-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 Guanidines Hydrocarbon derivatives Imidazolidines Imidazopyrimidines Imines Organopnictogen compounds Primary alcohols Pyrrolidines 1,3-diazinane Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Azacycle Carbonyl hydrate Carboximidamide Guanidine Hydrocarbon derivative Imidazolidine Imidazopyrimidine Imine Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyrrolidine Saxitoxin-gonyautoxin skeleton logp -2.35 ALOGPS logs -1.75 ALOGPS solubility 4.51e+00 g/l ALOGPS logp -3 ChemAxon pka_strongest_acidic 11.03 ChemAxon pka_strongest_basic 10.5 ChemAxon iupac 4-(hydroxymethyl)-2,6-diimino-decahydropyrrolo[1,2-c]purine-10,10-diol ChemAxon average_mass 256.2617 ChemAxon mono_mass 256.128388408 ChemAxon smiles OCC1NC(=N)N2CCC(O)(O)C22NC(=N)NC12 ChemAxon formula C9H16N6O3 ChemAxon inchi InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14) ChemAxon inchikey VRRIYZJUSNMZMP-UHFFFAOYSA-N ChemAxon polar_surface_area 147.72 ChemAxon refractivity 80.59 ChemAxon polarizability 24.22 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14626 Specdb::CMs 45756 Specdb::CMs 166266 Specdb::MsMs 93669 Specdb::MsMs 93670 Specdb::MsMs 93671 Specdb::MsMs 157482 Specdb::MsMs 157483 Specdb::MsMs 157484 Specdb::MsMs 2765081 Specdb::MsMs 2765082 Specdb::MsMs 2765083 Specdb::MsMs 2944237 Specdb::MsMs 2944238 Specdb::MsMs 2944239 Specdb::NmrOneD 25682 Specdb::NmrOneD 25683 Specdb::NmrOneD 25684 Specdb::NmrOneD 25685 Specdb::NmrOneD 25686 Specdb::NmrOneD 25687 Specdb::NmrOneD 25688 Specdb::NmrOneD 25689 Specdb::NmrOneD 25690 Specdb::NmrOneD 25691 Specdb::NmrOneD 25692 Specdb::NmrOneD 25693 Specdb::NmrOneD 25694 Specdb::NmrOneD 25695 Specdb::NmrOneD 25696 Specdb::NmrOneD 25697 Specdb::NmrOneD 25698 Specdb::NmrOneD 25699 Specdb::NmrOneD 25700 Specdb::NmrOneD 25701 HMDB38319 #<Reference:0x000055ce30030e40>