Glycoside
GD039660
Name:
5'-({[(2r)-3-amino-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}propyl]sulfonyl}amino)-5'-deoxyadenosineFormula:
C24H42O12N9PS2Smiles:
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CN)CS(=O)(=O)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CNS(=O)(=O)CC(CN)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.71 |
| AlogP: | -3.87 | Num_rotatable_bonds: | 19 |
| MolWt: | 743.76 | Num_heavy_atoms: | 48 |
| TPSA: | 336.69 | 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 |
AD24495
Formula: C15H33O9N4PS2
Smiles:
CNS(=O)(=O)CC(CN)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O| HBA: | 13 | RingCount: | 0 |
| HBD: | 8 | FractionCSP3: | 0.87 |
| AlogP: | -2.28 | Num_rotatable_bonds: | 16 |
| MolWt: | 508.56 | Num_heavy_atoms: | 31 |
| TPSA: | 217.38 | NumAromaticRings: | 0 |
