Glycoside
GD040073
Name:
[(3s)-3-amino-3-carboxypropyl]{[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}ethyls ulfoniumFormula:
C16H25O5N6SSmiles:
CC[S+](CC[C@@H](N)C(=O)O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CC[S+](C)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.62 |
| AlogP: | -1.53 | Num_rotatable_bonds: | 8 |
| MolWt: | 413.48 | Num_heavy_atoms: | 28 |
| TPSA: | 182.63 | 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 |
AD24654
Formula: C7H16O2NS
Smiles:
CC[S+](C)CCC(N)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | 0.06 | Num_rotatable_bonds: | 5 |
| MolWt: | 178.28 | Num_heavy_atoms: | 11 |
| TPSA: | 63.32 | NumAromaticRings: | 0 |
