Glycoside
GD038113
Name:
{(2r,3s,4r,5r)-5-[4-amino-3-(difluoromethoxy)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate (non-preferred name)Formula:
C20H23O9N7F2SSmiles:
Nc1ncnc2c1c(OC(F)F)nn2[C@H]1O[C@H](COS(=O)(=O)NC(=O)[C@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1OAglycone:
COS(=O)(=O)NC(=O)C(N)Cc1ccc(O)cc1.Nc1ncnc2c1C(OC(F)F)=N[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.4 |
| AlogP: | -1.72 | Num_rotatable_bonds: | 10 |
| MolWt: | 575.51 | Num_heavy_atoms: | 39 |
| TPSA: | 247.26 | NumAromaticRings: | 3 |
Unique Aglycone
AD03727
Formula: C10H14O5N2S
Smiles:
COS(=O)(=O)NC(=O)C(N)Cc1ccc(O)cc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.3 |
| AlogP: | -0.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 274.3 | Num_heavy_atoms: | 18 |
| TPSA: | 118.72 | NumAromaticRings: | 1 |
AD23353
Formula: C6H4ON5F2
Smiles:
Nc1ncnc2c1C(OC(F)F)=N[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.17 |
| AlogP: | 0.21 | Num_rotatable_bonds: | 1 |
| MolWt: | 200.13 | Num_heavy_atoms: | 14 |
| TPSA: | 87.49 | NumAromaticRings: | 1 |
