Y79
Summary
| Name: | N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid |
| Formula: | C22 H24 F N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 473.454 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[4-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluoranyl-phenyl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1F)CCCCn1ccc2N=C(N)NC(=O)c21 |
| InChI | InChI | 1.06 | InChI=1S/C22H24FN5O6/c23-14-11-12(4-5-13(14)19(31)25-16(21(33)34)6-7-17(29)30)3-1-2-9-28-10-8-15-18(28)20(32)27-22(24)26-15/h4-5,8,10-11,16H,1-3,6-7,9H2,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)/t16-/m0/s1 |
| InChIKey | InChI | 1.06 | XKLSPKTUYQAZHW-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ccn(CCCCc3ccc(c(F)c3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCCCn2ccc3c2C(=O)NC(=N3)N)F)C(=O)NC(CCC(=O)O)C(=O)O |
