A1MFT
Summary
| Name: | 4-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(sulfamoylamino)methyl]thiolan-2-yl]-5-ethynyl-pyrrolo[2,3-d]pyrimidine |
| Formula: | C13 H16 N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 384.434 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-azanyl-7-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[(sulfamoylamino)methyl]thiolan-2-yl]-5-ethynyl-pyrrolo[2,3-d]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H16N6O4S2/c1-2-6-4-19(12-8(6)11(14)16-5-17-12)13-10(21)9(20)7(24-13)3-18-25(15,22)23/h1,4-5,7,9-10,13,18,20-21H,3H2,(H2,14,16,17)(H2,15,22,23)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | ZVFPMANEHRGPMU-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cc(C#C)c12)[C@@H]3S[C@H](CN[S](N)(=O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cc(C#C)c12)[CH]3S[CH](CN[S](N)(=O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C#Cc1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](S3)CNS(=O)(=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#Cc1cn(c2c1c(ncn2)N)C3C(C(C(S3)CNS(=O)(=O)N)O)O |
