Glycoside
GD040173
Name:
beta-methylene-thiazole-4-carboxyamide-adenine dinucleotideFormula:
C20H27O13N7P2SSmiles:
NC(=O)c1csc([C@H]2O[C@H](CO[P@@](=O)(O)C[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1Aglycone:
COP(=O)(O)CP(=O)(O)OC.NC(=O)c1cscn1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.55 |
| AlogP: | -2.19 | Num_rotatable_bonds: | 11 |
| MolWt: | 667.49 | Num_heavy_atoms: | 43 |
| TPSA: | 318.04 | NumAromaticRings: | 3 |
Unique Aglycone
AD00051
Formula: C4H4ON2S
Smiles:
NC(=O)c1cscn1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 128.16 | Num_heavy_atoms: | 8 |
| TPSA: | 55.98 | NumAromaticRings: | 1 |
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 |
AD00695
Formula: C3H10O6P2
Smiles:
COP(=O)(O)CP(=O)(O)OC| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.61 | Num_rotatable_bonds: | 4 |
| MolWt: | 204.05 | Num_heavy_atoms: | 11 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
