A1PRV
Summary
| Name: | (1R,3S)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol |
| Formula: | C13 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 246.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R,3S)-3-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclopentan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R},3~{S})-3-methyl-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclopentan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1CCC(O)(C1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-9-2-4-13(18,6-9)7-15-12-10-3-5-14-11(10)16-8-17-12/h3,5,8-9,18H,2,4,6-7H2,1H3,(H2,14,15,16,17)/t9-,13+/m0/s1 |
| InChIKey | InChI | 1.06 | AFAKSKLOZDLIDK-TVQRCGJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@](O)(CNc2ncnc3[nH]ccc23)C1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C](O)(CNc2ncnc3[nH]ccc23)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CC[C@@](C1)(CNc2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(C1)(CNc2c3cc[nH]c3ncn2)O |
