Glycoside
GD038485
Name:
adenosine diphosphate 5-(beta-ethyl)-4-methyl-thiazole-2-carboxylic acidFormula:
C17H19O12N6P2SSmiles:
Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
COP(=O)([O-])OP(=O)([O-])OCCc1sc(C(=O)[O-])nc1C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.47 |
| AlogP: | -2.61 | Num_rotatable_bonds: | 11 |
| MolWt: | 593.38 | Num_heavy_atoms: | 38 |
| TPSA: | 280.28 | 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 |
AD24030
Formula: C8H10O9NP2S
Smiles:
COP(=O)([O-])OP(=O)([O-])OCCc1sc(C(=O)[O-])nc1C| HBA: | 10 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.5 |
| AlogP: | -1.03 | Num_rotatable_bonds: | 8 |
| MolWt: | 358.18 | Num_heavy_atoms: | 21 |
| TPSA: | 160.97 | NumAromaticRings: | 1 |
