Glycoside
GD038869
Name:
[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphateFormula:
C21H27O18N6P3Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@H]([n+]3cccc(C(=O)O)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)OAglycone:
COP(=O)([O-])OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=C(O)c1ccc[nH+]c1.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.48 |
| AlogP: | -2.93 | Num_rotatable_bonds: | 13 |
| MolWt: | 744.39 | Num_heavy_atoms: | 48 |
| 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 |
AD01127
Formula: C6H6O2N
Smiles:
O=C(O)c1ccc[nH+]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.2 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.12 | Num_heavy_atoms: | 9 |
| TPSA: | 51.44 | NumAromaticRings: | 1 |
