Glycoside
GD031996
Name:
NoneFormula:
C25H31O15N5P2Smiles:
COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H]4O[C@H]([n+]5cccc(C(N)=O)c5)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1Aglycone:
COP(=O)([O-])OP(=O)(O)OC.COc1ccc(C2=C[N]N=N2)cc1.NC(=O)c1ccc[nH+]c1Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.44 |
| AlogP: | -2.1 | Num_rotatable_bonds: | 13 |
| MolWt: | 703.49 | Num_heavy_atoms: | 47 |
| TPSA: | 291.41 | NumAromaticRings: | 3 |
Unique Aglycone
AD00068
Formula: C2H7O7P2
Smiles:
COP(=O)([O-])OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 205.02 | Num_heavy_atoms: | 11 |
| TPSA: | 105.12 | NumAromaticRings: | 0 |
AD00069
Formula: C6H7ON2
Smiles:
NC(=O)c1ccc[nH+]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.13 | Num_heavy_atoms: | 9 |
| TPSA: | 57.23 | NumAromaticRings: | 1 |
AD03669
Formula: C9H8ON3
Smiles:
COc1ccc(C2=C[N]N=N2)cc1| HBA: | 4 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.11 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 2 |
| MolWt: | 174.18 | Num_heavy_atoms: | 13 |
| TPSA: | 48.05 | NumAromaticRings: | 1 |
