SDB
Summary
| Name: | (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| Formula: | C7 H13 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 187.196 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S)-2-[(1S)-1-amino-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (4S)-2-[(1S)-1-amino-2-hydroxy-ethyl]-3,4,5,6-tetrahydropyrimidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1NC(=NCC1)C(N)CO |
| SMILES_CANONICAL | CACTVS | 3.352 | N[C@H](CO)C1=NCC[C@H](N1)C(O)=O |
| SMILES | CACTVS | 3.352 | N[CH](CO)C1=NCC[CH](N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C1CN=C(N[C@@H]1C(=O)O)[C@@H](CO)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | C1CN=C(NC1C(=O)O)C(CO)N |
| InChI | InChI | 1.03 | InChI=1S/C7H13N3O3/c8-4(3-11)6-9-2-1-5(10-6)7(12)13/h4-5,11H,1-3,8H2,(H,9,10)(H,12,13)/t4-,5+/m1/s1 |
| InChIKey | InChI | 1.03 | VUUJBNDKGSHBPM-UHNVWZDZSA-N |
