Glycoside
GD029554
Name:
NoneFormula:
C18H16O6N5SBrSmiles:
NS(=O)(=O)OC[C@@H]1O[C@H](n2cnc3c(C#Cc4ccccc4Br)ncnc32)[C@H](O)[C@H]1OAglycone:
Brc1ccccc1C#Cc1ncnc2c1N=C[N]2.COS(N)(=O)=OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.28 |
| AlogP: | -0.17 | Num_rotatable_bonds: | 4 |
| MolWt: | 510.33 | Num_heavy_atoms: | 31 |
| TPSA: | 162.68 | NumAromaticRings: | 3 |
Unique Aglycone
AD00036
Formula: CH5O3NS
Smiles:
COS(N)(=O)=O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -1.16 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.12 | Num_heavy_atoms: | 6 |
| TPSA: | 69.39 | NumAromaticRings: | 0 |
AD19215
Formula: C13H6N4Br
Smiles:
Brc1ccccc1C#Cc1ncnc2c1N=C[N]2| HBA: | 4 | RingCount: | 3 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 2.55 | Num_rotatable_bonds: | 0 |
| MolWt: | 298.12 | Num_heavy_atoms: | 18 |
| TPSA: | 52.24 | NumAromaticRings: | 2 |
