Glycoside
GD037871
Name:
4-[[(2r,3s,4r,5r)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri leFormula:
C28H26O4N8Smiles:
N#Cc1ccc(COC[C@H]2O[C@H](n3c(NCc4ccc5ncccc5c4)nc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1Aglycone:
COCc1ccc(C#N)cc1.Nc1ncnc2c1N=C(NCc1ccc3ncccc3c1)[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.25 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 8 |
| MolWt: | 538.57 | Num_heavy_atoms: | 40 |
| TPSA: | 177.25 | NumAromaticRings: | 5 |
Unique Aglycone
AD12413
Formula: C15H12N7
Smiles:
Nc1ncnc2c1N=C(NCc1ccc3ncccc3c1)[N]2| HBA: | 7 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.07 |
| AlogP: | 1.63 | Num_rotatable_bonds: | 2 |
| MolWt: | 290.31 | Num_heavy_atoms: | 22 |
| TPSA: | 103.18 | NumAromaticRings: | 3 |
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 |
