Glycoside
GD135548
Name:
[({[3-({[(5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl)oxy]sulfonyl}oxy)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acidFormula:
C17H27O20N3P2SSmiles:
CC(=O)C(=O)C(N)C(O)C(OS(=O)(=O)OC1C(COP(=O)(O)OP(=O)(O)O)OC(n2ccc(O)nc2=O)C1O)C(O)COAglycone:
COP(=O)(O)OP(=O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
CC(=O)C(=O)C(N)C(O)C(OS(=O)(=O)OC1C(O)OC(O)C1O)C(O)COOther Identifiers
Properties
| HBA: | 23 | RingCount: | 2 |
| HBD: | 10 | FractionCSP3: | 0.65 |
| AlogP: | -5.35 | Num_rotatable_bonds: | 16 |
| MolWt: | 687.42 | Num_heavy_atoms: | 43 |
| TPSA: | 371.32 | NumAromaticRings: | 1 |
Unique Aglycone
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
