Y72
Summary
| Name: | N-{4-[4-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-3-fluorothiophene-2-carbonyl}-L-glutamic acid |
| Formula: | C20 H22 F N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 479.482 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]-3-fluorothiophene-2-carbonyl}-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]-3-fluoranyl-thiophen-2-yl]carbonylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)NC(=O)c1scc(CCCCn2ccc3N=C(N)NC(=O)c32)c1F |
| InChI | InChI | 1.06 | InChI=1S/C20H22FN5O6S/c21-14-10(9-33-16(14)18(30)23-12(19(31)32)4-5-13(27)28)3-1-2-7-26-8-6-11-15(26)17(29)25-20(22)24-11/h6,8-9,12H,1-5,7H2,(H,23,30)(H,27,28)(H,31,32)(H3,22,24,25,29)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | HPZHEVFOCGGDJM-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ccn(CCCCc3csc(C(=O)N[CH](CCC(O)=O)C(O)=O)c3F)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cn(c2c1N=C(NC2=O)N)CCCCc3csc(c3F)C(=O)NC(CCC(=O)O)C(=O)O |
