Glycoside
GD039560
Name:
5-[[2-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethylamino]methyl]-4-azanyl-1-[2-(4-bromanylphenoxy)ethyl]pyrimidin-2-oneFormula:
C24H28O5N9BrSmiles:
Nc1nc(=O)n(CCOc2ccc(Br)cc2)cc1CNCC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CCNCc1cn(CCOc2ccc(Br)cc2)c(=O)nc1N.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.38 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 10 |
| MolWt: | 602.45 | Num_heavy_atoms: | 39 |
| TPSA: | 201.48 | NumAromaticRings: | 4 |
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 |
AD24453
Formula: C15H19O2N4Br
Smiles:
CCNCc1cn(CCOc2ccc(Br)cc2)c(=O)nc1N| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.33 |
| AlogP: | 1.78 | Num_rotatable_bonds: | 7 |
| MolWt: | 367.25 | Num_heavy_atoms: | 22 |
| TPSA: | 82.17 | NumAromaticRings: | 2 |
