Glycoside
GD038302
Name:
nicotinamide-8-iodo-adenine-dinucleotideFormula:
C21H27O14N7P2ISmiles:
NC(=O)c1ccc[n+]([C@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4c(I)nc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)c1ccc[nH+]c1.Nc1ncnc2c1N=C(I)[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.48 |
| AlogP: | -2.41 | Num_rotatable_bonds: | 11 |
| MolWt: | 790.33 | Num_heavy_atoms: | 45 |
| TPSA: | 318.26 | 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 |
AD00069
Formula: C6H7ON2
Smiles:
NC(=O)c1ccc[nH+]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.13 | Num_heavy_atoms: | 9 |
| TPSA: | 57.23 | NumAromaticRings: | 1 |
AD23954
Formula: C5H3N5I
Smiles:
Nc1ncnc2c1N=C(I)[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 0 |
| MolWt: | 260.02 | Num_heavy_atoms: | 11 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
