Glycoside
GD039017
Name:
flavin-n7 protonated-adenine dinucleotideFormula:
C27H34O15N9P2Smiles:
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4c[nH+]c5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1CAglycone:
COP(=O)(O)O[PH](=O)O.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C.Nc1ncnc2c1[NH+]=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.44 |
| AlogP: | -3.0 | Num_rotatable_bonds: | 13 |
| MolWt: | 786.56 | Num_heavy_atoms: | 53 |
| TPSA: | 364.18 | NumAromaticRings: | 3 |
Unique Aglycone
AD02733
Formula: CH6O6P2
Smiles:
COP(=O)(O)O[PH](=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.0 | Num_heavy_atoms: | 9 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD07263
Formula: C13H12O2N4
Smiles:
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C| HBA: | 6 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.23 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 256.26 | Num_heavy_atoms: | 19 |
| TPSA: | 80.64 | NumAromaticRings: | 1 |
AD24238
Formula: C5H5N5
Smiles:
Nc1ncnc2c1[NH+]=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.95 | Num_rotatable_bonds: | 0 |
| MolWt: | 135.13 | Num_heavy_atoms: | 10 |
| TPSA: | 79.87 | NumAromaticRings: | 1 |
