Glycoside
GD038325
Name:
[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[(3~{s})-3-azanyl-3-(4-prop-2-ynoxyphenyl)propanoyl]sulfamateFormula:
C22H25O8N7SSmiles:
C#CCOc1ccc([C@@H](N)CC(=O)NS(=O)(=O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Aglycone:
C#CCOc1ccc(C(N)CC(=O)NS(=O)(=O)OC)cc1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.36 |
| AlogP: | -1.49 | Num_rotatable_bonds: | 10 |
| MolWt: | 547.55 | Num_heavy_atoms: | 38 |
| TPSA: | 227.03 | NumAromaticRings: | 3 |
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 |
AD23968
Formula: C13H16O5N2S
Smiles:
C#CCOc1ccc(C(N)CC(=O)NS(=O)(=O)OC)cc1| HBA: | 7 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.31 |
| AlogP: | 0.1 | Num_rotatable_bonds: | 7 |
| MolWt: | 312.35 | Num_heavy_atoms: | 21 |
| TPSA: | 107.72 | NumAromaticRings: | 1 |
