Glycoside
GD040182
Name:
1-azepan-1-yl-2-phenyl-2-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)ethanone adductFormula:
C40H44O15N12P2SSmiles:
NC(=O)C1=CN([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H]([O-])[C@@H]3[O-])[C@H](O)[C@@H]2O)C=C[C@H]1n1cc2c(=S)n([C@@H](C(=O)N3CCCCCC3)c3ccccc3)cnc2n1Aglycone:
COP(=O)([O-])OP(=O)([O-])OC.NC(=O)C1=CNC=CC1n1cc2c(=S)n(C(C(=O)N3CCCCCC3)c3ccccc3)cnc2n1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 9 |
| HBD: | 6 | FractionCSP3: | 0.45 |
| AlogP: | -2.1 | Num_rotatable_bonds: | 15 |
| MolWt: | 1026.88 | Num_heavy_atoms: | 70 |
| TPSA: | 384.89 | NumAromaticRings: | 5 |
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 |
AD11381
Formula: C2H6O7P2
Smiles:
COP(=O)([O-])OP(=O)([O-])OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.77 | Num_rotatable_bonds: | 4 |
| MolWt: | 204.01 | Num_heavy_atoms: | 11 |
| TPSA: | 107.95 | NumAromaticRings: | 0 |
AD24690
Formula: C25H27O2N7S
Smiles:
NC(=O)C1=CNC=CC1n1cc2c(=S)n(C(C(=O)N3CCCCCC3)c3ccccc3)cnc2n1| HBA: | 9 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.32 |
| AlogP: | 2.98 | Num_rotatable_bonds: | 5 |
| MolWt: | 489.61 | Num_heavy_atoms: | 35 |
| TPSA: | 111.07 | NumAromaticRings: | 3 |
