9SL
Summary
| Name: | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| Synonyms: | Saxitoxin |
| Formula: | C10 H17 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 299.286 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
| OpenEye OEToolkits | 2.0.6 | [(3~{a}~{S},4~{R},10~{a}~{S})-2,6-bis(azanyl)-10,10-bis(oxidanyl)-3~{a},4,8,9-tetrahydro-3~{H}-pyrrolo[1,2-c]purin-4-yl]methyl carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | RPQXVSUAYFXFJA-HGRQIUPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23N=C(N)N[C@@H]13 |
| SMILES | CACTVS | 3.385 | NC(=O)OC[CH]1N=C(N)N2CCC(O)(O)[C]23N=C(N)N[CH]13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1CN2C(=NC(C3C2(C1(O)O)N=C(N3)N)COC(=O)N)N |
