KUK
Summary
| Name: | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid |
| Synonyms: | TH9028 |
| Formula: | C16 H18 N12 O5 |
| Formal charge: | 0 |
| Formula weight: | 458.392 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[5-[[2,4-bis(azanyl)-6-oxidanylidene-5~{H}-pyrimidin-5-yl]carbamoylamino]pyridin-2-yl]carbonylamino]-4-(1~{H}-1,2,3,4-tetrazol-5-yl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H18N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8,10H,3-4H2,(H,21,29)(H,31,32)(H2,20,22,33)(H,25,26,27,28)(H4,17,18,23,24,30)/t8-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | AFYCZELCTVXAOG-WPRPVWTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)[C@@H](NC(=O)Nc2ccc(nc2)C(=O)N[C@@H](CCc3[nH]nnn3)C(O)=O)C(=N1)N |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)[CH](NC(=O)Nc2ccc(nc2)C(=O)N[CH](CCc3[nH]nnn3)C(O)=O)C(=N1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)N[C@@H](CCc3[nH]nnn3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1NC(=O)NC2C(=NC(=NC2=O)N)N)C(=O)NC(CCc3[nH]nnn3)C(=O)O |
