Glycoside
GD040243
Name:
1,4,5,6-tetrahydronicotinamide adenine dinucleotideFormula:
C21H31O14N7P2Smiles:
NC(=O)C1C=CCN([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)C1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1C=CCNC1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.62 |
| AlogP: | -3.3 | Num_rotatable_bonds: | 11 |
| MolWt: | 667.46 | Num_heavy_atoms: | 44 |
| TPSA: | 317.62 | 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 |
AD24534
Formula: C6H10ON2
Smiles:
NC(=O)C1C=CCNC1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.5 |
| AlogP: | -0.75 | Num_rotatable_bonds: | 1 |
| MolWt: | 126.16 | Num_heavy_atoms: | 9 |
| TPSA: | 55.12 | NumAromaticRings: | 0 |
