1.0 2010-04-08 22:09:49 UTC 2025-11-18 23:30:48 UTC FDB011768 N'-Hydroxyneosaxitoxin Isolated from the crab Zosimus aeneus. N'-Hydroxyneosaxitoxin C10H17N7O6 331.2853 331.124031311 {5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate {5,10,10-trihydroxy-2,6-diimino-hexahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate 153856-78-1 ONC(=O)OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O InChI=1S/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-22H,1-3H2,(H,15,18)(H3,11,13,14) YBDAUZJLBCGWOB-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 Pyrrolidines 1,3-diazinane 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 Pyrrolidine Saxitoxin-gonyautoxin skeleton logp -1.93 ALOGPS logs -2.17 ALOGPS solubility 2.22e+00 g/l ALOGPS logp -2.9 ChemAxon pka_strongest_acidic 8.58 ChemAxon pka_strongest_basic 9.98 ChemAxon iupac {5,10,10-trihydroxy-2,6-diimino-decahydropyrrolo[1,2-c]purin-4-yl}methyl N-hydroxycarbamate ChemAxon average_mass 331.2853 ChemAxon mono_mass 331.124031311 ChemAxon smiles ONC(=O)OCC1C2NC(=N)NC22N(CCC2(O)O)C(=N)N1O ChemAxon formula C10H17N7O6 ChemAxon inchi InChI=1S/C10H17N7O6/c11-6-13-5-4(3-23-8(18)15-21)17(22)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-22H,1-3H2,(H,15,18)(H3,11,13,14) ChemAxon inchikey YBDAUZJLBCGWOB-UHFFFAOYSA-N ChemAxon polar_surface_area 197.49 ChemAxon refractivity 91.95 ChemAxon polarizability 29.72 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13547 Specdb::CMs 43425 Specdb::CMs 159664 Specdb::NmrOneD 121378 Specdb::NmrOneD 121379 Specdb::NmrOneD 121380 Specdb::NmrOneD 121381 Specdb::NmrOneD 121382 Specdb::NmrOneD 121383 Specdb::NmrOneD 121384 Specdb::NmrOneD 121385 Specdb::NmrOneD 121386 Specdb::NmrOneD 121387 Specdb::NmrOneD 121388 Specdb::NmrOneD 121389 Specdb::NmrOneD 121390 Specdb::NmrOneD 121391 Specdb::NmrOneD 121392 Specdb::NmrOneD 121393 Specdb::NmrOneD 121394 Specdb::NmrOneD 121395 Specdb::NmrOneD 121396 Specdb::NmrOneD 121397 Specdb::MsMs 72945 Specdb::MsMs 72946 Specdb::MsMs 72947 Specdb::MsMs 132000 Specdb::MsMs 132001 Specdb::MsMs 132002 Specdb::MsMs 2701813 Specdb::MsMs 2701814 Specdb::MsMs 2701815 Specdb::MsMs 3006354 Specdb::MsMs 3006355 Specdb::MsMs 3006356 HMDB33665 #<Reference:0x000055ce30579550>