Glycoside
GD038513
Name:
acetyl pyridine adenine dinucleotide, reducedFormula:
C22H32O14N6P2Smiles:
CC(O)C1=CN([C@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=CC1Aglycone:
CC(O)C1=CNC=CC1.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.59 |
| AlogP: | -1.79 | Num_rotatable_bonds: | 11 |
| MolWt: | 666.47 | Num_heavy_atoms: | 44 |
| TPSA: | 294.76 | NumAromaticRings: | 2 |
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 |
AD24043
Formula: C7H11ON
Smiles:
CC(O)C1=CNC=CC1| HBA: | 2 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.43 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 1 |
| MolWt: | 125.17 | Num_heavy_atoms: | 9 |
| TPSA: | 32.26 | NumAromaticRings: | 0 |
