Glycoside
GD144571
Name:
(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-5-[(sulfooxy)methyl]oxolan-3-yl)oxidanesulfonic acidFormula:
C18H25O16N5S2Smiles:
CC(=O)OC1C(C)OC(OC2C(COS(=O)(=O)O)OC(n3cnc4c(O)nc(=N)[nH]c43)C2OS(=O)(=O)O)C(O)C1OAglycone:
COS(=O)(=O)O.N=c1nc(O)c2c([nH]1)[N]C=N2.O=S(=O)(O)OSugarmoiety:
CC(=O)OC1C(C)OC(OC2C(O)OC(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -3.37 | Num_rotatable_bonds: | 9 |
| MolWt: | 631.55 | Num_heavy_atoms: | 41 |
| TPSA: | 312.23 | NumAromaticRings: | 2 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD44903
Formula: C5H4ON5
Smiles:
N=c1nc(O)c2c([nH]1)[N]C=N2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 99.22 | NumAromaticRings: | 1 |
