21V
Summary
| Name: | N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid |
| Synonyms: | 5,10-dideazatetrahydrofolic acid |
| Formula: | C21 H25 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 443.453 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}benzoyl)-L-glutamic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[4-[2-[(6S)-2-azanyl-4-oxidanylidene-5,6,7,8-tetrahydro-1H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)c1ccc(cc1)CCC3CC=2C(=O)N=C(NC=2NC3)N)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m0/s1 |
| InChIKey | InChI | 1.03 | ZUQBAQVRAURMCL-WFASDCNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)C2=C(NC[C@@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CC[C@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
