Glycoside
GD039754
Name:
adenosine 5'-(trihydrogen diphosphate) p'-5'-ester with 3-(aminocarbonyl)-4-(1-hydroxyl-2-oxo-3-phosphonooxy-propyl)-1-beta-d-ribofuranosylpyridinium inner saltFormula:
C24H32O20N7P3Smiles:
NC(=O)c1c[n+]([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)ccc1[C@@H](O)C(=O)COP(=O)(O)OAglycone:
COP(=O)([O-])OP(=O)(O)OC.NC(=O)c1c[nH+]ccc1C(O)C(=O)COP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | -4.94 | Num_rotatable_bonds: | 16 |
| MolWt: | 831.47 | Num_heavy_atoms: | 54 |
| TPSA: | 425.15 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD24527
Formula: C9H12O7N2P
Smiles:
NC(=O)c1c[nH+]ccc1C(O)C(=O)COP(=O)(O)O| HBA: | 9 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.22 |
| AlogP: | -1.69 | Num_rotatable_bonds: | 6 |
| MolWt: | 291.18 | Num_heavy_atoms: | 19 |
| TPSA: | 161.29 | NumAromaticRings: | 1 |
