Glycoside
GD038215
Name:
5'-({[(2r,3s)-3-amino-4-hydroxy-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}butyl]sulfonyl}amino)-5'-deoxyadenosineFormula:
C25H44O13N9PS2Smiles:
CC(C)(COP(=O)(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)O)C(N)CO.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.72 |
| AlogP: | -4.51 | Num_rotatable_bonds: | 20 |
| MolWt: | 773.78 | Num_heavy_atoms: | 50 |
| TPSA: | 356.92 | 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 |
AD23907
Formula: C16H35O10N4PS2
Smiles:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C(N)CO| HBA: | 14 | RingCount: | 0 |
| HBD: | 9 | FractionCSP3: | 0.88 |
| AlogP: | -2.92 | Num_rotatable_bonds: | 17 |
| MolWt: | 538.58 | Num_heavy_atoms: | 33 |
| TPSA: | 237.61 | NumAromaticRings: | 0 |
