Summary
Name: | N-[4-({[(6S)-2-AMINO-4-OXO-1,4,5,6,7,8-HEXAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID |
Synonyms: | TETRAHYDROFOLIC ACID TETRAHYDROFOLATE; 5,6,7,8-TETRAHYDROFOLIC ACID |
Formula: | C19 H23 N7 O6 |
Formal charge: | 0 |
Formula weight: | 445.429 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-{[4-({[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid |
OpenEye OEToolkits | 1.5.0 | (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC2=C(NC(=NC2=O)N)NC3)CCC(=O)O |
SMILES_CANONICAL | CACTVS | 3.341 | NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2)N1 |
SMILES | CACTVS | 3.341 | NC1=NC(=O)C2=C(NC[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2)N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)N=C(N3)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)N=C(N3)N |
InChI | InChI | 1.03 | InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 |
InChIKey | InChI | 1.03 | MSTNYGQPCMXVAQ-RYUDHWBXSA-N |