Glycoside
GD155842
Name:
{[5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxyoxolan-2-yl]methoxy}sulfonic acidFormula:
C22H33O16N5SSmiles:
CC1OC(OC2C(O)C(C)OC(OC3C(COS(=O)(=O)O)OC(n4cnc5c(O)nc(=N)[nH]c54)C3O)C2O)C(O)C(O)C1OAglycone:
COS(=O)(=O)O.N=c1nc(O)c2c([nH]1)[N]C=N2Sugarmoiety:
CC1OC(OC2C(O)C(C)OC(OC3C(O)OC(O)C3O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.77 |
| AlogP: | -4.91 | Num_rotatable_bonds: | 8 |
| MolWt: | 655.59 | Num_heavy_atoms: | 44 |
| TPSA: | 321.71 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
