Glycoside
GD104250
Name:
NoneFormula:
C19H25O7N5SSmiles:
CCC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(=O)CC)[C@@H]1OC(=O)CCAglycone:
CCC(=O)O.CCC(=O)O.CCC(=O)OC.Nc1nc2c(c(=S)[nH]1)N=C[N]2Sugarmoiety:
OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.58 |
| AlogP: | 1.57 | Num_rotatable_bonds: | 8 |
| MolWt: | 467.5 | Num_heavy_atoms: | 32 |
| TPSA: | 160.65 | NumAromaticRings: | 2 |
Unique Aglycone
AD00155
Formula: C3H6O2
Smiles:
CCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.48 | Num_rotatable_bonds: | 1 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD03762
Formula: C5H4N5S
Smiles:
Nc1nc2c(c(=S)[nH]1)N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 0 |
| MolWt: | 166.19 | Num_heavy_atoms: | 11 |
| TPSA: | 81.16 | NumAromaticRings: | 1 |
AD04957
Formula: C4H8O2
Smiles:
CCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.75 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 1 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
