Molecule ID: 21117969

IUPAC Name: (3aS,4R,10aS)-2,6-diamino-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purine-10,10-diol

Description: The molecule is a pyrrolopurine that is 2,6-diiminodecahydropyrrolo[1,2-c]purine carrying an additional hydroxymethyl substituent at position 4 as well as two hydroxy substituents at position 10. A toxin that is isolated from marine dinoflagellates and cyanobacteria and is known to cause paralytic shellfish poisoning. It has a role as a marine metabolite, a neurotoxin, a toxin, a bacterial metabolite and a xenobiotic. It is a pyrrolopurine, a member of guanidines, a ketone hydrate, a primary alcohol and an alkaloid.

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

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

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)/t4-,5-,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: -4.6