Glycoside
GD039170
Name:
(2s)-4-[{[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}(carboxylatomethyl)sulfonio] -2-ammoniobutanoateFormula:
C16H22O7N6SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[S@+](CC[C@@H]([NH3+])C(=O)[O-])CC(=O)[O-])[C@H](O)[C@@H]1OAglycone:
C[S+](CCC([NH3+])C(=O)[O-])CC(=O)[O-].Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.56 |
| AlogP: | -5.85 | Num_rotatable_bonds: | 9 |
| MolWt: | 442.45 | Num_heavy_atoms: | 30 |
| TPSA: | 227.21 | NumAromaticRings: | 2 |
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 |
AD24298
Formula: C7H13O4NS
Smiles:
C[S+](CCC([NH3+])C(=O)[O-])CC(=O)[O-]| HBA: | 5 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.71 |
| AlogP: | -4.27 | Num_rotatable_bonds: | 6 |
| MolWt: | 207.25 | Num_heavy_atoms: | 13 |
| TPSA: | 107.9 | NumAromaticRings: | 0 |
