Glycoside
GD040471
Name:
5'-{[(2r,3s)-3-amino-2-({2-[(n-{(2r)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-4-sulfanylbutane-1-sulfonyl]amino}-5'-deoxyadenosineFormula:
C25H44O12N9PS3Smiles:
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)CSAglycone:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C(N)CS.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.72 |
| AlogP: | -3.58 | Num_rotatable_bonds: | 20 |
| MolWt: | 789.85 | Num_heavy_atoms: | 50 |
| 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 |
AD24786
Formula: C16H35O9N4PS3
Smiles:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)C(N)CS| HBA: | 13 | RingCount: | 0 |
| HBD: | 8 | FractionCSP3: | 0.88 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 17 |
| MolWt: | 554.65 | Num_heavy_atoms: | 33 |
| TPSA: | 217.38 | NumAromaticRings: | 0 |
