Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[C@H](O)[C@@H](O)C3 |
SMILES | CACTVS | 3.370 | CC(C)c1cc(nc(N)n1)c2cc(ccc2O)N3C[CH](O)[CH](O)C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3C[C@@H]([C@H](C3)O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)c1cc(nc(n1)N)c2cc(ccc2O)N3CC(C(C3)O)O |
InChI | InChI | 1.03 | InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1 |
InChIKey | InChI | 1.03 | VIUGBRHEHAGOFV-HOTGVXAUSA-N |