YGU
Summary
| Name: | (3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl hydrogen sulfate |
| Formula: | C9 H16 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 352.324 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aS,4R,7R,9R,10aS)-2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,9,10-tetrahydro-1H,8H-pyrrolo[1,2-c]purin-9-yl hydrogen sulfate |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{S},4~{R},9~{R},10~{a}~{S})-2,6-bis(azanyl)-4-(hydroxymethyl)-10,10-bis(oxidanyl)-3~{a},4,8,9-tetrahydro-1~{H}-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)OC1CN2C(N)=NC(CO)C3N=C(N)NC32C1(O)O |
| InChI | InChI | 1.06 | InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)/t3-,4+,5-,8-/m0/s1 |
| InChIKey | InChI | 1.06 | AJLCXXKDNUGKKH-WVBYAZCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@H]2[C@H](CO)N=C(N)N3C[C@@H](O[S](O)(=O)=O)C(O)(O)[C@]23N1 |
| SMILES | CACTVS | 3.385 | NC1=N[CH]2[CH](CO)N=C(N)N3C[CH](O[S](O)(=O)=O)C(O)(O)[C]23N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C23N1C(=NC(C2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O |
