A1A76
Summary
| Name: | [(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol |
| Formula: | C14 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 258.319 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},3~{a}~{S},6~{a}~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrol-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1CC2CCCC2N1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C14H18N4O/c19-7-10-6-9-2-1-3-12(9)18(10)14-11-4-5-15-13(11)16-8-17-14/h4-5,8-10,12,19H,1-3,6-7H2,(H,15,16,17)/t9-,10-,12-/m0/s1 |
| InChIKey | InChI | 1.06 | LPBXRBOJEMXNHI-NHCYSSNCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OC[CH]1C[CH]2CCC[CH]2N1c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3[C@H]4CCC[C@H]4C[C@H]3CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3C4CCCC4CC3CO |
