種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1nc2c(c(n1)N)ncn2C3C(C(O)C(=C3)CO)O |
InChI | InChI | 1.03 | InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1 |
InChIKey | InChI | 1.03 | XUGWUUDOWNZAGW-VDAHYXPESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3C=C(CO)[C@@H](O)[C@H]3O |
SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C=C(CO)[CH](O)[CH]3O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N |
SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C=C(C(C3O)O)CO)N |