Glycoside
GD142986
Name:
nicotinamide dinucleotideFormula:
C21H30O14N7P2Smiles:
N=C(O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c([NH3+])ncnc54)C(O)C3O)C(O)C2O)CC=C1Aglycone:
COP(=O)(O)OP(=O)(O)OC.N=C(O)C1=CNCC=C1.[NH3+]c1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -2.69 | Num_rotatable_bonds: | 11 |
| MolWt: | 666.45 | Num_heavy_atoms: | 44 |
| TPSA: | 320.23 | 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 |
AD48506
Formula: C5H5N5
Smiles:
[NH3+]c1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 135.13 | Num_heavy_atoms: | 10 |
| TPSA: | 79.88 | NumAromaticRings: | 1 |
AD51963
Formula: C6H8ON2
Smiles:
N=C(O)C1=CNCC=C1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | 0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 56.11 | NumAromaticRings: | 0 |
