Glycoside
GD037866
Name:
4-[[(2r,3s,4r,5r)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrileFormula:
C27H23O4N7Cl2Smiles:
N#Cc1ccc(COC[C@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Aglycone:
COCc1ccc(C#N)cc1.Nc1ncnc2c1N=C(NCc1ccc(Cl)c(Cl)c1)[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.28 |
| AlogP: | 3.04 | Num_rotatable_bonds: | 8 |
| MolWt: | 556.41 | Num_heavy_atoms: | 38 |
| TPSA: | 164.36 | NumAromaticRings: | 4 |
Unique Aglycone
AD02825
Formula: C14H9N6Cl2
Smiles:
Nc1ncnc2c1N=C(NCc1ccc(Cl)c(Cl)c1)[N]2| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.08 |
| AlogP: | 2.39 | Num_rotatable_bonds: | 2 |
| MolWt: | 308.15 | Num_heavy_atoms: | 20 |
| TPSA: | 90.29 | NumAromaticRings: | 2 |
AD13354
Formula: C9H9ON
Smiles:
COCc1ccc(C#N)cc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.22 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 2 |
| MolWt: | 147.18 | Num_heavy_atoms: | 11 |
| TPSA: | 33.02 | NumAromaticRings: | 1 |
