Glycoside
GD016429
Name:
DENUFOSOL TETRASODIUMFormula:
C18H23O21N5P4Smiles:
Nc1ccn([C@@H]2C[C@H](O)[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@H]3O)O2)c(=O)n1Aglycone:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)CC1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.56 |
| AlogP: | -5.4 | Num_rotatable_bonds: | 14 |
| MolWt: | 769.29 | Num_heavy_atoms: | 48 |
| TPSA: | 401.59 | NumAromaticRings: | 2 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD11831
Formula: C10H15O16N3P4
Smiles:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)CC1O| HBA: | 19 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.6 |
| AlogP: | -2.94 | Num_rotatable_bonds: | 11 |
| MolWt: | 557.13 | Num_heavy_atoms: | 33 |
| TPSA: | 297.04 | NumAromaticRings: | 1 |
