A1BBS
Summary
| Name: | (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol |
| Formula: | C13 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 244.292 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aS,6S,6aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-6-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{a}~{S},6~{S},6~{a}~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrol-6-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCC2CCN(c3ncnc4[NH]ccc34)C12 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N4O/c18-10-2-1-8-4-6-17(11(8)10)13-9-3-5-14-12(9)15-7-16-13/h3,5,7-8,10-11,18H,1-2,4,6H2,(H,14,15,16)/t8-,10-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | HFJBSPXTGIAUDA-INTQDDNPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC[C@H]2CCN([C@@H]12)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[CH]2CCN([CH]12)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CC[C@H]4[C@@H]3[C@H](CC4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCC4C3C(CC4)O |
