Y7L
Summary
| Name: | N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid |
| Formula: | C21 H25 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 475.518 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{5-[5-(2-amino-4-oxo-3,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]thiophene-2-carbonyl}-L-glutamic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[5-[5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[3,2-d]pyrimidin-5-yl)pentyl]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)c1ccc(CCCCCn2ccc3N=C(N)NC(=O)c32)s1 |
| InChI | InChI | 1.06 | InChI=1S/C21H25N5O6S/c22-21-24-13-9-11-26(17(13)19(30)25-21)10-3-1-2-4-12-5-7-15(33-12)18(29)23-14(20(31)32)6-8-16(27)28/h5,7,9,11,14H,1-4,6,8,10H2,(H,23,29)(H,27,28)(H,31,32)(H3,22,24,25,30)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | RQAHNHUMMCUWMX-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES | CACTVS | 3.385 | NC1=Nc2ccn(CCCCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1CCCCCn2ccc3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O |
