Glycoside
GD037857
Name:
3-(chloroacetyl) pyridine adenine dinucleotideFormula:
C23H28O14N6P2ClSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@H]([n+]3cccc(C(=O)CCl)c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OAglycone:
COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=C(CCl)c1ccc[nH+]c1Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.5 |
| AlogP: | -1.69 | Num_rotatable_bonds: | 12 |
| MolWt: | 697.9 | Num_heavy_atoms: | 45 |
| TPSA: | 292.24 | NumAromaticRings: | 3 |
Unique Aglycone
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | 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 |
AD23760
Formula: C8H7ONCl
Smiles:
O=C(CCl)c1ccc[nH+]c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 2 |
| MolWt: | 156.59 | Num_heavy_atoms: | 10 |
| TPSA: | 31.21 | NumAromaticRings: | 1 |
