Glycoside
GD002122
Name:
INARIGIVIRFormula:
C20H26O10N7PSSmiles:
CO[C@@H]1[C@H](OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)C[C@H]2O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=OAglycone:
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)S)O1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
COC1C(O)OC(CO)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.55 |
| AlogP: | -1.05 | Num_rotatable_bonds: | 9 |
| MolWt: | 587.51 | Num_heavy_atoms: | 39 |
| TPSA: | 228.16 | NumAromaticRings: | 3 |
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 |
AD02055
Formula: C10H14O5N5PS
Smiles:
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)S)O1| HBA: | 10 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 0.1 | Num_rotatable_bonds: | 4 |
| MolWt: | 347.29 | Num_heavy_atoms: | 22 |
| TPSA: | 145.61 | NumAromaticRings: | 2 |
