Glycoside
GD037981
Name:
5'-({[(2r,3r)-3-amino-2-({2-[(n-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-hydroxybutyl]sulfonyl}amino)-5'-deoxyadenosineFormula:
C25H44O12N9PS2Smiles:
CC(C)(COP(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](N)COAglycone:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)O)C(N)CO.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.72 |
| AlogP: | -4.39 | Num_rotatable_bonds: | 20 |
| MolWt: | 757.79 | Num_heavy_atoms: | 49 |
| TPSA: | 339.85 | NumAromaticRings: | 2 |
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 |
AD23812
Formula: C16H35O9N4PS2
Smiles:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)O)C(N)CO| HBA: | 13 | RingCount: | 0 |
| HBD: | 9 | FractionCSP3: | 0.88 |
| AlogP: | -2.81 | Num_rotatable_bonds: | 17 |
| MolWt: | 522.58 | Num_heavy_atoms: | 32 |
| TPSA: | 220.54 | NumAromaticRings: | 0 |
