Glycoside
GD038227
Name:
[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-5-[[[4-[6-(ethylamino)-5-(2-piperidin-1-ylethylcarbamoyl)pyridin-2-yl]-2-fluoranyl-phenyl]carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphateFormula:
C33H45O9N8FPSmiles:
CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)[n+]([C@H]4O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]4O)c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1Aglycone:
CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)[nH+]c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1.COP(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 14 |
| MolWt: | 747.74 | Num_heavy_atoms: | 52 |
| TPSA: | 244.74 | NumAromaticRings: | 3 |
Unique Aglycone
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
AD23919
Formula: C28H36O2N8F
Smiles:
CCNc1nc(-c2ccc(NC(=O)NCc3ccc(N)[nH+]c3)c(F)c2)ccc1C(=O)NCCN1CCCCC1| HBA: | 10 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.36 |
| AlogP: | 3.25 | Num_rotatable_bonds: | 10 |
| MolWt: | 535.65 | Num_heavy_atoms: | 39 |
| TPSA: | 138.55 | NumAromaticRings: | 3 |
