Glycoside
GD038152
Name:
4,5-dimethoxy-2-nitro benzyme s-adenosyl-methionineFormula:
C23H30O9N7SSmiles:
COc1cc(C[S@+](CC[C@@H](N)C(=O)O)C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c([N+](=O)[O-])cc1OCAglycone:
COc1cc(C[S+](C)CCC(N)C(=O)O)c([N+](=O)[O-])cc1OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.48 |
| AlogP: | -0.43 | Num_rotatable_bonds: | 12 |
| MolWt: | 580.6 | Num_heavy_atoms: | 40 |
| TPSA: | 244.23 | NumAromaticRings: | 3 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD23875
Formula: C14H21O6N2S
Smiles:
COc1cc(C[S+](C)CCC(N)C(=O)O)c([N+](=O)[O-])cc1OC| HBA: | 8 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | 1.16 | Num_rotatable_bonds: | 9 |
| MolWt: | 345.4 | Num_heavy_atoms: | 23 |
| TPSA: | 124.92 | NumAromaticRings: | 1 |
