D82
Summary
| Name: | beta-Saxitoxinol |
| Synonyms: | [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Formula: | C10 H17 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 283.287 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(2Z,3aS,4R,6Z,7S,10S,10aS)-10-hydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},10~{S},10~{a}~{S})-2,6-bis(azanylidene)-10-oxidanyl-1,3,3~{a},4,5,8,9,10-octahydropyrrolo[1,2-c]purin-4-yl]methyl carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(=O)OCC1NC(=N)N2CCC(O)C32NC(=N)NC13 |
| InChI | InChI | 1.03 | InChI=1S/C10H17N7O3/c11-7-15-6-4(3-20-9(13)19)14-8(12)17-2-1-5(18)10(6,17)16-7/h4-6,18H,1-3H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t4-,5-,6-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | NILHUXIFTLLDPJ-AVGUDYQDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)OC[C@@H]1NC(=N)N2CC[C@H](O)[C@@]23NC(=N)N[C@@H]13 |
| SMILES | CACTVS | 3.385 | NC(=O)OC[CH]1NC(=N)N2CC[CH](O)[C]23NC(=N)N[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\1/N[C@H]2[C@@H](N/C(=N/[H])/N3[C@]2(N1)[C@H](CC3)O)COC(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CN2C(=N)NC(C3C2(C1O)NC(=N)N3)COC(=O)N |
