Molecule ID: 56947150

IUPAC Name: [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Description: The molecule is an alkaloid isolated from the marine dinoflagellates and cyanobacteria that causes paralytic shellfish poisoning. It has a role as a neurotoxin, a toxin, a sodium channel blocker and a marine metabolite. It is a carbamate ester, a member of guanidines, an alkaloid, a pyrrolopurine and a ketone hydrate.

SMILES: N=C1N[C@H]2[C@H](COC(=N)O)NC(=N)N3CCC(O)(O)[C@]23N1

SELFIES: [N][=C][N][C@H1][C@H1][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][N][C][=Branch1][C][=N][N][C][C][C][Branch1][C][O][Branch1][C][O][C@][Ring1][P][Ring1][#Branch1][N][Ring2][Ring1][Ring2]

InChI: InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: -4.6