4HF
Summary
| Name: | N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL)CARBONYL]-L-GLUTAMIC ACID |
| Synonyms: | 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID LY309887 |
| Formula: | C19 H23 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 449.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(5-{2-[(6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}thiophen-2-yl)carbonyl]-L-glutamic acid |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[5-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[6,5-d]pyrimidin-6-yl]ethyl]thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1sc(cc1)CCC3CNC=2N=C(N)NC(=O)C=2C3)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC2=C(C[C@@H](CCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
| SMILES | CACTVS | 3.341 | NC1=NC2=C(C[CH](CCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(sc1CC[C@@H]2CC3=C(NC2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(sc1CCC2CC3=C(NC2)N=C(NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N5O6S/c20-19-23-15-11(16(27)24-19)7-9(8-21-15)1-2-10-3-5-13(31-10)17(28)22-12(18(29)30)4-6-14(25)26/h3,5,9,12H,1-2,4,6-8H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t9-,12+/m1/s1 |
| InChIKey | InChI | 1.03 | GQCXGHHHNACOGE-SKDRFNHKSA-N |
