A1BBO
Summary
| Name: | (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol |
| Formula: | C12 H16 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 264.347 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}thian-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]thian-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1(CNc2ncnc3[NH]ccc32)CCCSC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4OS/c17-12(3-1-5-18-7-12)6-14-11-9-2-4-13-10(9)15-8-16-11/h2,4,8,17H,1,3,5-7H2,(H2,13,14,15,16)/t12-/m1/s1 |
| InChIKey | InChI | 1.06 | NIDUTKUPORUTSY-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@]1(CCCSC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[C]1(CCCSC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC[C@@]3(CCCSC3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCCSC3)O |
