Glycoside
GD038081
Name:
3-[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-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:
C15H17O7N6Smiles:
C[n+]1cn([C@H]2O[C@H](CNc3c(O)c(=O)c3=O)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21Aglycone:
CNc1c(O)c(=O)c1=O.C[N+]1=C[N]c2nc(N)[nH]c(=O)c21Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.4 |
| AlogP: | -3.84 | Num_rotatable_bonds: | 4 |
| MolWt: | 393.34 | Num_heavy_atoms: | 28 |
| TPSA: | 196.67 | NumAromaticRings: | 3 |
Unique Aglycone
AD02176
Formula: C6H7ON5
Smiles:
C[N+]1=C[N]c2nc(N)[nH]c(=O)c21| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 0 |
| MolWt: | 165.16 | Num_heavy_atoms: | 12 |
| TPSA: | 88.88 | NumAromaticRings: | 1 |
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 |
