Glycoside
GD017298
Name:
NoneFormula:
C22H29O18N6P3SSmiles:
CSc1cc(C(=O)O)c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@H]3O)[C@H](O)[C@H]2O)c1Aglycone:
COP(=O)([O-])OP(=O)(O)OC.CSc1c[nH+]cc(C(=O)O)c1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.5 |
| AlogP: | -2.21 | Num_rotatable_bonds: | 14 |
| MolWt: | 790.49 | Num_heavy_atoms: | 50 |
| TPSA: | 361.83 | NumAromaticRings: | 3 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD00068
Formula: C2H7O7P2
Smiles:
COP(=O)([O-])OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 205.02 | Num_heavy_atoms: | 11 |
| TPSA: | 105.12 | NumAromaticRings: | 0 |
AD12359
Formula: C7H8O2NS
Smiles:
CSc1c[nH+]cc(C(=O)O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.14 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 170.21 | Num_heavy_atoms: | 11 |
| TPSA: | 51.44 | NumAromaticRings: | 1 |
