Glycoside
GD037705
Name:
(4r)-isonicotinic-acetyl-nicotinamide-adenine dinucleotideFormula:
C27H33O18N8P3Smiles:
NC(=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](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C[C@H]1C(=O)c1ccncc1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1=CNC=CC1C(=O)c1ccncc1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.41 |
| AlogP: | -2.07 | Num_rotatable_bonds: | 15 |
| MolWt: | 850.52 | Num_heavy_atoms: | 56 |
| TPSA: | 394.11 | NumAromaticRings: | 3 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
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 |
AD11101
Formula: C12H11O2N3
Smiles:
NC(=O)C1=CNC=CC1C(=O)c1ccncc1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.08 |
| AlogP: | 0.37 | Num_rotatable_bonds: | 3 |
| MolWt: | 229.24 | Num_heavy_atoms: | 17 |
| TPSA: | 85.08 | NumAromaticRings: | 1 |
