Glycoside
GD040150
Name:
(2s)-4-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-[(3-methylbutanoyl)amino]butanoic acidFormula:
C19H28O6N6SSmiles:
CC(C)CC(=O)N[C@H](CCSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)OAglycone:
CSCCC(NC(=O)CC(C)C)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 10 |
| MolWt: | 468.54 | Num_heavy_atoms: | 32 |
| TPSA: | 185.71 | 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 |
AD24680
Formula: C10H19O3NS
Smiles:
CSCCC(NC(=O)CC(C)C)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.8 |
| AlogP: | 1.35 | Num_rotatable_bonds: | 7 |
| MolWt: | 233.33 | Num_heavy_atoms: | 15 |
| TPSA: | 66.4 | NumAromaticRings: | 0 |
