1.0 2026-09-21 19:25:45 UTC 2026-09-21 19:25:45 UTC FDB116966 Cylindrospermopsin [(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxy-methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate [(4S,5R,6S,8S,10R)-10-[(R)-(2,4-dioxo-1H-pyrimidin-6-yl)-hydroxymethyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate C15H21N5O7S 415.422 415.116168741 [(4S,5R,6S,8S,10R)-10-[(R)-(2,6-dihydroxypyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl]oxidanesulfonic acid [(4S,5R,6S,8S,10R)-10-[(R)-(2,6-dihydroxypyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl]oxidanesulfonic acid [H][C@](O)(C1=CC(O)=NC(O)=N1)[C@@]1([H])C[C@@]2([H])C[C@]([H])(OS(O)(=O)=O)[C@]([H])(C)[C@@]3([H])CN=C(N1)N23 InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 LHJPHMKIGRLKDR-VDPNAHCISA-N belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Pyridopyrimidines Organic compounds Organoheterocyclic compounds Pyridopyrimidines Aromatic heteropolycyclic compounds Alkyl sulfates Aromatic alcohols Azacyclic compounds Carboximidamides Diazinanes Guanidines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Imidazolines Imidazopyrimidines Lactams Organic oxides Organic zwitterions Organopnictogen compounds Piperidines Propargyl-type 1,3-dipolar organic compounds Pyridines and derivatives Pyrimidones Secondary alcohols Sulfuric acid monoesters Ureas Vinylogous amides 1,3-diazinane 2-imidazoline Alcohol Alkyl sulfate Aromatic alcohol Aromatic heteropolycyclic compound Azacycle Carboximidamide Guanidine Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Imidazopyrimidine Lactam Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Piperidine Propargyl-type 1,3-dipolar organic compound Pyridine Pyridopyrimidine Pyrimidine Pyrimidone Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Urea Vinylogous amide logp -1.13 ALOGPS logs -1.80 ALOGPS solubility 6.62e+00 g/l ALOGPS logp -0.77 ChemAxon pka_strongest_acidic -1.6 ChemAxon pka_strongest_basic 10.26 ChemAxon iupac [(4S,5R,6S,8S,10R)-10-[(R)-(2,6-dihydroxypyrimidin-4-yl)(hydroxy)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.0⁴,¹²]dodec-1-en-6-yl]oxidanesulfonic acid ChemAxon average_mass 415.422 ChemAxon mono_mass 415.116168741 ChemAxon smiles [H][C@](O)(C1=CC(O)=NC(O)=N1)[C@@]1([H])C[C@@]2([H])C[C@]([H])(OS(O)(=O)=O)[C@]([H])(C)[C@@]3([H])CN=C(N1)N23 ChemAxon formula C15H21N5O7S ChemAxon inchi InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 ChemAxon inchikey LHJPHMKIGRLKDR-VDPNAHCISA-N ChemAxon polar_surface_area 177.7 ChemAxon refractivity 94.27 ChemAxon polarizability 37.7 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 61794 Specdb::MsMs 61795 Specdb::MsMs 61796 Specdb::MsMs 118392 Specdb::MsMs 118393 Specdb::MsMs 118394