Glycoside
GD112132
Name:
NoneFormula:
C31H22O13N8SSmiles:
Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)c(=S)[nH]1Aglycone:
COC(=O)c1ccc([N+](=O)[O-])cc1.Nc1nc2c(c(=S)[nH]1)N=C[N]2.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 3 | FractionCSP3: | 0.16 |
| AlogP: | 4.0 | Num_rotatable_bonds: | 11 |
| MolWt: | 746.63 | Num_heavy_atoms: | 53 |
| TPSA: | 290.07 | NumAromaticRings: | 5 |
Unique Aglycone
AD03762
Formula: C5H4N5S
Smiles:
Nc1nc2c(c(=S)[nH]1)N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 0 |
| MolWt: | 166.19 | Num_heavy_atoms: | 11 |
| TPSA: | 81.16 | NumAromaticRings: | 1 |
AD04460
Formula: C7H5O4N
Smiles:
O=C(O)c1ccc([N+](=O)[O-])cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.29 | Num_rotatable_bonds: | 2 |
| MolWt: | 167.12 | Num_heavy_atoms: | 12 |
| TPSA: | 80.44 | NumAromaticRings: | 1 |
AD16164
Formula: C8H7O4N
Smiles:
COC(=O)c1ccc([N+](=O)[O-])cc1| HBA: | 5 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 2 |
| MolWt: | 181.15 | Num_heavy_atoms: | 13 |
| TPSA: | 69.44 | NumAromaticRings: | 1 |
