9VA
Summary
| Name: | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide |
| Formula: | C8 H13 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 199.207 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide |
| OpenEye OEToolkits | 2.0.6 | 3-[(2~{S},5~{S})-5-(hydroxymethyl)-6-oxidanylidene-2,5-dihydro-1~{H}-pyrazin-2-yl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1=NC(CO)C(NC1CCC(=O)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | OCHCPOLYCJESTJ-WDSKDSINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)CC[C@@H]1NC(=O)[C@H](CO)N=C1 |
| SMILES | CACTVS | 3.385 | NC(=O)CC[CH]1NC(=O)[CH](CO)N=C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1=NC(C(=O)NC1CCC(=O)N)CO |
