Glycoside
GD145539
Name:
5-(6-benzamido-9H-purin-9-yl)-4-(2-bromobenzoyloxy)-2-[(2-bromobenzoyloxy)methyl]oxolan-3-yl 2-bromobenzoateFormula:
C38H26O8N5Br3Smiles:
O=C(OCC1OC(n2cnc3c(N=C(O)c4ccccc4)ncnc32)C(OC(=O)c2ccccc2Br)C1OC(=O)c1ccccc1Br)c1ccccc1BrAglycone:
COC(=O)c1ccccc1Br.O=C(O)c1ccccc1Br.O=C(O)c1ccccc1Br.OC(=Nc1ncnc2c1N=C[N]2)c1ccccc1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.13 |
| AlogP: | 7.96 | Num_rotatable_bonds: | 10 |
| MolWt: | 920.37 | Num_heavy_atoms: | 54 |
| TPSA: | 164.32 | NumAromaticRings: | 6 |
Unique Aglycone
AD44823
Formula: C8H7O2Br
Smiles:
COC(=O)c1ccccc1Br| HBA: | 2 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 0.12 |
| AlogP: | 2.24 | Num_rotatable_bonds: | 1 |
| MolWt: | 215.05 | Num_heavy_atoms: | 11 |
| TPSA: | 26.3 | NumAromaticRings: | 1 |
AD44824
Formula: C7H5O2Br
Smiles:
O=C(O)c1ccccc1Br| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 1 |
| MolWt: | 201.02 | Num_heavy_atoms: | 10 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD48523
Formula: C12H8ON5
Smiles:
OC(=Nc1ncnc2c1N=C[N]2)c1ccccc1| HBA: | 6 | RingCount: | 3 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 2.02 | Num_rotatable_bonds: | 2 |
| MolWt: | 238.23 | Num_heavy_atoms: | 18 |
| TPSA: | 84.83 | NumAromaticRings: | 2 |
