Glycoside
GD040272
Name:
(2s)-4-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)-2-{[(2e)-3-(cis-4-hydroxycyclohexa-2,5-dien-1-yl)prop-2-enoyl]amino}butanoic acidFormula:
C23H28O7N6SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCC[C@@H](NC(=O)C=CC2C=CC(O)C=C2)C(=O)O)[C@H](O)[C@@H]1OAglycone:
CSCCC(NC(=O)C=CC1C=CC(O)C=C1)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.43 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 10 |
| MolWt: | 532.58 | Num_heavy_atoms: | 37 |
| TPSA: | 205.94 | 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 |
AD24711
Formula: C14H19O4NS
Smiles:
CSCCC(NC(=O)C=CC1C=CC(O)C=C1)C(=O)O| HBA: | 5 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.43 |
| AlogP: | 0.97 | Num_rotatable_bonds: | 7 |
| MolWt: | 297.38 | Num_heavy_atoms: | 20 |
| TPSA: | 86.63 | NumAromaticRings: | 0 |
