Glycoside
GD038079
Name:
~{n}-[[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-1~{h}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-1,1,1-tris(fluoranyl)methanesulfonamideFormula:
C18H20O6N6F3SSmiles:
Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@H]1O[C@H](CNS(=O)(=O)C(F)(F)F)[C@H](O)[C@@H]1OAglycone:
CNS(=O)(=O)C(F)(F)F.Nc1nc2c(c(=O)[nH]1)[N+](Cc1ccccc1)=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.39 |
| AlogP: | -1.3 | Num_rotatable_bonds: | 6 |
| MolWt: | 505.46 | Num_heavy_atoms: | 34 |
| TPSA: | 176.44 | NumAromaticRings: | 3 |
Unique Aglycone
AD03263
Formula: C12H11ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)[N+](Cc1ccccc1)=C[N]2| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.08 |
| AlogP: | 0.47 | Num_rotatable_bonds: | 2 |
| MolWt: | 241.25 | Num_heavy_atoms: | 18 |
| TPSA: | 88.88 | NumAromaticRings: | 2 |
AD16866
Formula: C2H4O2NF3S
Smiles:
CNS(=O)(=O)C(F)(F)F| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.06 | Num_rotatable_bonds: | 1 |
| MolWt: | 163.12 | Num_heavy_atoms: | 9 |
| TPSA: | 46.17 | NumAromaticRings: | 0 |
