Glycoside
GD154991
Name:
5-[6-(4-methylbenzenesulfonamido)-9H-purin-9-yl]-4-[(4-methylbenzenesulfonyl)oxy]-2-[(methylsulfanyl)methyl]oxolan-3-yl 4-methylbenzene-1-sulfonateFormula:
C32H33O9N5S4Smiles:
CSCC1OC(n2cnc3c(NS(=O)(=O)c4ccc(C)cc4)ncnc32)C(OS(=O)(=O)c2ccc(C)cc2)C1OS(=O)(=O)c1ccc(C)cc1Aglycone:
Cc1ccc(S(=O)(=O)Nc2ncnc3c2N=C[N]3)cc1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1Sugarmoiety:
CSCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 0.28 |
| AlogP: | 4.36 | Num_rotatable_bonds: | 12 |
| MolWt: | 759.91 | Num_heavy_atoms: | 50 |
| TPSA: | 185.74 | NumAromaticRings: | 5 |
Unique Aglycone
AD00419
Formula: C7H8O3S
Smiles:
Cc1ccc(S(=O)(=O)O)cc1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 1.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 172.21 | Num_heavy_atoms: | 11 |
| TPSA: | 54.37 | NumAromaticRings: | 1 |
AD41189
Formula: C12H10O2N5S
Smiles:
Cc1ccc(S(=O)(=O)Nc2ncnc3c2N=C[N]3)cc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.08 |
| AlogP: | 1.5 | Num_rotatable_bonds: | 3 |
| MolWt: | 288.31 | Num_heavy_atoms: | 20 |
| TPSA: | 98.41 | NumAromaticRings: | 2 |
