A1A7W
Summary
| Name: | [(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol |
| 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 | [(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | [(1~{S},3~{S},4~{R})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC1C2CCC(C2)N1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N4O/c18-6-11-8-1-2-9(5-8)17(11)13-10-3-4-14-12(10)15-7-16-13/h3-4,7-9,11,18H,1-2,5-6H2,(H,14,15,16)/t8-,9+,11-/m1/s1 |
| InChIKey | InChI | 1.06 | WUDUGGMBZHUWCL-WCABBAIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO |
