Glycoside
GD038460
Name:
nicotinamide-adenine-dinucleotide-adenylate intermediateFormula:
C31H44O21N11P3Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OC(O)C2=CCCN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)C2)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)OC(O)C1=CCCNC1.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.61 |
| AlogP: | -4.15 | Num_rotatable_bonds: | 17 |
| MolWt: | 999.67 | Num_heavy_atoms: | 66 |
| TPSA: | 469.83 | NumAromaticRings: | 4 |
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 |
AD24027
Formula: C7H14O5NP
Smiles:
COP(=O)(O)OC(O)C1=CCCNC1| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | -0.01 | Num_rotatable_bonds: | 4 |
| MolWt: | 223.16 | Num_heavy_atoms: | 14 |
| TPSA: | 88.02 | NumAromaticRings: | 0 |
