Glycoside
GD143854
Name:
4-hydroxy-2-[6-hydroxy-2-(2-methylpropanamido)-9H-purin-9-yl]-5-{[tris(4-methylphenyl)methoxy]methyl}oxolan-3-yl benzoateFormula:
C43H43O7N5Smiles:
Cc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)C(OC(=O)c3ccccc3)C2O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1Aglycone:
CC(C)C(O)=Nc1nc(O)c2c(n1)[N]C=N2.COC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1.O=C(O)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 3 | FractionCSP3: | 0.28 |
| AlogP: | 7.19 | Num_rotatable_bonds: | 11 |
| MolWt: | 741.85 | Num_heavy_atoms: | 55 |
| TPSA: | 161.41 | NumAromaticRings: | 6 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD44619
Formula: C23H24O
Smiles:
COC(c1ccc(C)cc1)(c1ccc(C)cc1)c1ccc(C)cc1| HBA: | 1 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 5.55 | Num_rotatable_bonds: | 4 |
| MolWt: | 316.44 | Num_heavy_atoms: | 24 |
| TPSA: | 9.23 | NumAromaticRings: | 3 |
AD56495
Formula: C9H10O2N5
Smiles:
CC(C)C(O)=Nc1nc(O)c2c(n1)[N]C=N2| HBA: | 7 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | 1.34 | Num_rotatable_bonds: | 2 |
| MolWt: | 220.21 | Num_heavy_atoms: | 16 |
| TPSA: | 105.06 | NumAromaticRings: | 1 |
