Glycoside
GD116901
Name:
5-(5-amino-3-oxo-2,3-dihydro-1,2,4-triazin-2-yl)-4-(benzoyloxy)-2-[(benzoyloxy)methyl]oxolan-3-yl benzoateFormula:
C29H24O8N4Smiles:
N=c1cnn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(O)n1Aglycone:
COC(=O)c1ccccc1.N=C1C=N[N]C(O)=N1.O=C(O)c1ccccc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 2.67 | Num_rotatable_bonds: | 8 |
| MolWt: | 556.53 | Num_heavy_atoms: | 41 |
| TPSA: | 162.92 | NumAromaticRings: | 4 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00480
Formula: C8H8O2
Smiles:
COC(=O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.47 | Num_rotatable_bonds: | 1 |
| MolWt: | 136.15 | Num_heavy_atoms: | 10 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD46515
Formula: C3H3ON4
Smiles:
N=C1C=N[N]C(O)=N1| HBA: | 5 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.08 | Num_heavy_atoms: | 8 |
| TPSA: | 82.9 | NumAromaticRings: | 0 |
