Glycoside
GD027939
Name:
NoneFormula:
C23H33O14N9P2SSmiles:
COCCNP(=O)(OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O)O[C@@H]1[C@H](COP(=O)([O-])[S-])O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H]1OCAglycone:
COCCNP(=O)(O)OC.COP(=O)([O-])[S-].Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
COC1OC(O)OC1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.61 |
| AlogP: | -3.15 | Num_rotatable_bonds: | 15 |
| MolWt: | 753.58 | Num_heavy_atoms: | 49 |
| TPSA: | 324.8 | NumAromaticRings: | 3 |
Unique Aglycone
AD00115
Formula: C4H5ON3
Smiles:
Nc1cc[nH]c(=O)n1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 71.77 | NumAromaticRings: | 1 |
AD00207
Formula: C5H4ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
AD04613
Formula: C4H12O4NP
Smiles:
COCCNP(=O)(O)OC| HBA: | 5 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 5 |
| MolWt: | 169.12 | Num_heavy_atoms: | 10 |
| TPSA: | 67.79 | NumAromaticRings: | 0 |
AD05992
Formula: CH3O3PS
Smiles:
COP(=O)([O-])[S-]| HBA: | 3 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.35 | Num_rotatable_bonds: | 1 |
| MolWt: | 126.07 | Num_heavy_atoms: | 6 |
| TPSA: | 49.36 | NumAromaticRings: | 0 |
