Glycoside
GD039338
Name:
8-(4-beta-d-glucopyranuronosylpiperazin-1-yl)-5-(morpholin-4-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3 -c]isoquinolineFormula:
C26H33O7N7SSmiles:
O=C(O)[C@H]1O[C@H](N2CCN(c3nnnc4c3sc3nc(N5CCOCC5)c5c(c34)CCCC5)CC2)[C@@H](O)[C@@H](O)[C@H]1OAglycone:
C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1Sugarmoiety:
O=C(O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.65 |
| AlogP: | -0.64 | Num_rotatable_bonds: | 4 |
| MolWt: | 587.66 | Num_heavy_atoms: | 41 |
| TPSA: | 177.73 | NumAromaticRings: | 3 |
Unique Aglycone
AD24359
Formula: C20H25ON7S
Smiles:
C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCNCC5)nnnc4c23)C1| HBA: | 8 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.6 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 2 |
| MolWt: | 411.54 | Num_heavy_atoms: | 29 |
| TPSA: | 79.3 | NumAromaticRings: | 3 |
