Glycoside
GD039015
Name:
flavin-adenine dinucleotide-n5-isobutyl ketoneFormula:
C31H39O16N9P2Smiles:
Cc1cc2c(cc1C)[n+](C(=O)C(C)C)c1c(=O)[nH]c(=O)nc-1n2C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)([O-])O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)O[PH](=O)[O-].Cc1cc2c(cc1C)[n+](C(=O)C(C)C)c1c(=O)[nH]c(=O)nc-1n2C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OOOCC(O)C(O)C(O)OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.48 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 14 |
| MolWt: | 855.65 | Num_heavy_atoms: | 58 |
| TPSA: | 373.82 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD24235
Formula: CH5O6P2
Smiles:
COP(=O)(O)O[PH](=O)[O-]| HBA: | 6 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 174.99 | Num_heavy_atoms: | 9 |
| TPSA: | 95.89 | NumAromaticRings: | 0 |
AD24237
Formula: C17H19O3N4
Smiles:
Cc1cc2c(cc1C)[n+](C(=O)C(C)C)c1c(=O)[nH]c(=O)nc-1n2C| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.35 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 1 |
| MolWt: | 327.36 | Num_heavy_atoms: | 24 |
| TPSA: | 88.7 | NumAromaticRings: | 1 |
