Glycoside
GD039025
Name:
5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1h-1,2,3-triazol-1-yl]adenosineFormula:
C20H20O8N10Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](Cn2cc(CNC(=O)c3cc([N+](=O)[O-])cc(O)c3O)nn2)[C@@H](O)[C@H]1OAglycone:
Cn1cc(CNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)nn1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.3 |
| AlogP: | -1.43 | Num_rotatable_bonds: | 7 |
| MolWt: | 528.44 | Num_heavy_atoms: | 38 |
| TPSA: | 262.72 | NumAromaticRings: | 4 |
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 |
AD24244
Formula: C11H11O5N5
Smiles:
Cn1cc(CNC(=O)c2cc([N+](=O)[O-])cc(O)c2O)nn1| HBA: | 10 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.18 |
| AlogP: | 0.06 | Num_rotatable_bonds: | 4 |
| MolWt: | 293.24 | Num_heavy_atoms: | 21 |
| TPSA: | 143.41 | NumAromaticRings: | 2 |
