CSI
Summary
| Name: | AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID |
| Formula: | C7 H12 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 216.195 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-(carboxyamino)[(2Z,4R)-2-iminohexahydropyrimidin-4-yl]acetic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[(4R)-2-azanylidene-1,3-diazinan-4-yl]-2-(carboxyamino)ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1\C(=N)NC(CC1)C(NC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12N4O4/c8-6-9-2-1-3(10-6)4(5(12)13)11-7(14)15/h3-4,11H,1-2H2,(H,12,13)(H,14,15)(H3,8,9,10)/t3-,4+/m1/s1 |
| InChIKey | InChI | 1.03 | SMMZNNCDNODIPP-DMTCNVIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)N[C@@H]([C@H]1CCNC(=N)N1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)N[CH]([CH]1CCNC(=N)N1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C\1/NCC[C@@H](N1)[C@@H](C(=O)O)NC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CNC(=N)NC1C(C(=O)O)NC(=O)O |
