Glycoside
GD038078
Name:
3-[[(2~{r},3~{s},4~{r},5~{r})-5-[2-azanyl-7-[(3-chlorophenyl)methyl]-6-oxidanylidene-1~{h}-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dioneFormula:
C22H20O7N6ClSmiles:
Nc1nc2c(c(=O)[nH]1)[n+](Cc1cccc(Cl)c1)cn2[C@H]1O[C@H](CNc2c(O)c(=O)c2=O)[C@H](O)[C@@H]1OAglycone:
CNc1c(O)c(=O)c1=O.Nc1nc2c(c(=O)[nH]1)[N+](Cc1cccc(Cl)c1)=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.29 |
| AlogP: | -1.67 | Num_rotatable_bonds: | 6 |
| MolWt: | 503.88 | Num_heavy_atoms: | 35 |
| TPSA: | 196.67 | NumAromaticRings: | 4 |
Unique Aglycone
AD15425
Formula: C13H10ON5Cl
Smiles:
Nc1nc2c(c(=O)[nH]1)[N+](Cc1cccc(Cl)c1)=C[N]2| HBA: | 6 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.08 |
| AlogP: | 1.13 | Num_rotatable_bonds: | 2 |
| MolWt: | 275.7 | Num_heavy_atoms: | 19 |
| TPSA: | 88.88 | NumAromaticRings: | 2 |
AD23848
Formula: C5H5O3N
Smiles:
CNc1c(O)c(=O)c1=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.2 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 1 |
| MolWt: | 127.1 | Num_heavy_atoms: | 9 |
| TPSA: | 66.4 | NumAromaticRings: | 1 |
