| PDB CCD ID: | YGU |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C9 H16 N6 O7 S |
| InChI: | 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: | AJLCXXKDNUGKKH-WVBYAZCYSA-N |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=S(=O)(O)OC1CN2C(N)=NC(CO)C3N=C(N)NC32C1(O)O | | OpenEye OEToolkits 2.0.7 | C1C(C(C23N1C(=NC(C2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O | | 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 | | CACTVS 3.385 | NC1=N[CH]2[CH](CO)N=C(N)N3C[CH](O[S](O)(=O)=O)C(O)(O)[C]23N1 | | 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 |
|
| 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 |
