Glycoside
GD110261
Name:
NoneFormula:
C22H31O7N5SSmiles:
CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=S)[nH]c(N)nc32)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCCAglycone:
CCCC(=O)O.CCCC(=O)O.CCCC(=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: | 0.64 |
| AlogP: | 2.74 | Num_rotatable_bonds: | 11 |
| MolWt: | 509.59 | Num_heavy_atoms: | 35 |
| TPSA: | 160.65 | NumAromaticRings: | 2 |
Unique Aglycone
AD00922
Formula: C4H8O2
Smiles:
CCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.75 |
| AlogP: | 0.87 | Num_rotatable_bonds: | 2 |
| MolWt: | 88.11 | Num_heavy_atoms: | 6 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD01168
Formula: C5H10O2
Smiles:
CCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 0.96 | Num_rotatable_bonds: | 2 |
| MolWt: | 102.13 | Num_heavy_atoms: | 7 |
| TPSA: | 26.3 | 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 |
