A1PTS
Summary
| Name: | N-{[(2R)-1,1-dioxo-1lambda~6~-thietan-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| Formula: | C11 H12 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 280.303 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-{[(2R)-1,1-dioxo-1lambda~6~-thietan-2-yl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[[(2~{R})-1,1-bis(oxidanylidene)thietan-2-yl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S1(=O)CCC1CNC(=O)c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C11H12N4O3S/c16-11(13-5-7-2-4-19(7,17)18)9-8-1-3-12-10(8)15-6-14-9/h1,3,6-7H,2,4-5H2,(H,13,16)(H,12,14,15)/t7-/m1/s1 |
| InChIKey | InChI | 1.06 | FANYPPNVMBTFDU-SSDOTTSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NC[C@H]1CC[S]1(=O)=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O=C(NC[CH]1CC[S]1(=O)=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)NC[C@H]3CCS3(=O)=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)C(=O)NCC3CCS3(=O)=O |
