Glycoside
GD038970
Name:
[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3r)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfaniumFormula:
C21H26O7N7SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[S+](CC[C@@H](N)C(=O)O)Cc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H]1OAglycone:
C[S+](CCC(N)C(=O)O)Cc1ccccc1[N+](=O)[O-].Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.43 |
| AlogP: | -0.44 | Num_rotatable_bonds: | 10 |
| MolWt: | 520.55 | Num_heavy_atoms: | 36 |
| TPSA: | 225.77 | 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 |
AD24211
Formula: C12H17O4N2S
Smiles:
C[S+](CCC(N)C(=O)O)Cc1ccccc1[N+](=O)[O-]| HBA: | 6 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.42 |
| AlogP: | 1.14 | Num_rotatable_bonds: | 7 |
| MolWt: | 285.35 | Num_heavy_atoms: | 19 |
| TPSA: | 106.46 | NumAromaticRings: | 1 |
