Neosaxitoxin

Neosaxitoxin

Molecular structure via molpic based on CDK

Physical properties []
Molecular mass	315.29 g/mol [1]
Predicted LogP	-4.3 [1]

Structural Identifiers []
Molecular formula	C10H17N7O5 [1]
IUPAC name	[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate [1]
SMILES	C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)O [1]
InChI	InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1 [1]
InChIKey	PPEKGEBBBBNZKS-HGRQIUPRSA-N [1]

Neosaxitoxin (also known as NeoSTX, neosaxitoxina, (3aS,4R,10aS)-2-amino-4-(((aminocarbonyl)oxy)methyl)-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-1H,10H-pyrrolo(1,2-c)purine-10,10-diol, [(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,5,6,9,10-hexahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, [(3aS,4R,10aS)-5,10,10-Trihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-(((aminocarbonyl)oxy)methyl)-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3aS,4R,10aS)-, 1H,10h-pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-(((aminocarbonyl)oxy)methyl)-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3as-(3aα,4α,10ar*))-, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-((aminocarbonyl)oxy)methyl-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3aS,4R,10aS)-, 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-((aminocarbonyl)oxy)methyl-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3aS-(3aα,4α,10aR*))- or neo-STX) is a neurotoxin substance of the amino acid class.

Chemistry

Pharmacology

ATC Classification

Metabolism