Glycoside
GD139873
Name:
(3-{[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}-2,4,6-trihydroxycyclohexyl)oxidanesulfonic acidFormula:
C22H34O16N6SSmiles:
Nc1ncnc2c1ncn2C1OC(COC2C(O)C(OC3OC(CO)C(O)C(O)C3N)C(O)C(OS(=O)(=O)O)C2O)C(O)C1OAglycone:
COC1C(O)C(O)C(O)C(OS(=O)(=O)O)C1O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
NC1C(O)OC(CO)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 13 | FractionCSP3: | 0.77 |
| AlogP: | -7.15 | Num_rotatable_bonds: | 9 |
| MolWt: | 670.61 | Num_heavy_atoms: | 45 |
| TPSA: | 358.0 | 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 |
AD56412
Formula: C7H14O9S
Smiles:
COC1C(O)C(O)C(O)C(OS(=O)(=O)O)C1O| HBA: | 9 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 1.0 |
| AlogP: | -3.35 | Num_rotatable_bonds: | 3 |
| MolWt: | 274.25 | Num_heavy_atoms: | 17 |
| TPSA: | 153.75 | NumAromaticRings: | 0 |
