Glycoside
GD039406
Name:
9-{5-s-[2-({[(3s)-7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)ethyl]-5-thio-alpha-l-lyxofuranosyl}-9h-purin-6-amineFormula:
C22H28O5N8SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCNC[C@H]2Cc3ccc([N+](=O)[O-])cc3CN2)[C@@H](O)[C@H]1OAglycone:
CSCCNCC1Cc2ccc([N+](=O)[O-])cc2CN1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.5 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 9 |
| MolWt: | 516.58 | Num_heavy_atoms: | 36 |
| TPSA: | 186.51 | 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 |
AD21655
Formula: C13H19O2N3S
Smiles:
CSCCNCC1Cc2ccc([N+](=O)[O-])cc2CN1| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.54 |
| AlogP: | 1.56 | Num_rotatable_bonds: | 6 |
| MolWt: | 281.38 | Num_heavy_atoms: | 19 |
| TPSA: | 67.2 | NumAromaticRings: | 1 |
