Glycoside
GD038042
Name:
8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosineFormula:
C16H19O9N6BrSmiles:
Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H](CNC(=O)C(O)(CC(=O)O)CC(=O)O)[C@H](O)[C@@H]1OAglycone:
CNC(=O)C(O)(CC(=O)O)CC(=O)O.Nc1ncnc2c1N=C(Br)[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.5 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 8 |
| MolWt: | 519.27 | Num_heavy_atoms: | 32 |
| TPSA: | 243.24 | NumAromaticRings: | 2 |
Unique Aglycone
AD00486
Formula: C5H3N5Br
Smiles:
Nc1ncnc2c1N=C(Br)[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.69 | Num_rotatable_bonds: | 0 |
| MolWt: | 213.02 | Num_heavy_atoms: | 11 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD23839
Formula: C7H11O6N
Smiles:
CNC(=O)C(O)(CC(=O)O)CC(=O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.57 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 5 |
| MolWt: | 205.17 | Num_heavy_atoms: | 14 |
| TPSA: | 123.93 | NumAromaticRings: | 0 |
