A1PRI
Summary
| Name: | (1S,2S,4R)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.1]heptan-2-ol |
| 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 | (1S,2S,4R)-2-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}bicyclo[2.2.1]heptan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{S},4~{R})-2-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]bicyclo[2.2.1]heptan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CC2CCC1C2)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H18N4O/c19-14(6-9-1-2-10(14)5-9)7-16-13-11-3-4-15-12(11)17-8-18-13/h3-4,8-10,19H,1-2,5-7H2,(H2,15,16,17,18)/t9-,10+,14-/m1/s1 |
| InChIKey | InChI | 1.06 | URAJJEBWYCUOPT-ISTVAULSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@]1(CNc2ncnc3[nH]ccc23)C[C@@H]4CC[C@H]1C4 |
| SMILES | CACTVS | 3.385 | O[C]1(CNc2ncnc3[nH]ccc23)C[CH]4CC[CH]1C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC[C@@]3(C[C@@H]4CC[C@H]3C4)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CC4CCC3C4)O |
