Glycoside
GD039180
Name:
[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{n}-[[2-[(~{e})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamateFormula:
C23H20O8N8S3Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(C=Cc3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1OAglycone:
COS(=O)(=O)NC(=O)c1csc(C=Cc2nc3ccc(O)cc3s2)n1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.22 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 8 |
| MolWt: | 632.66 | Num_heavy_atoms: | 42 |
| TPSA: | 237.79 | NumAromaticRings: | 5 |
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 |
AD24302
Formula: C14H11O5N3S3
Smiles:
COS(=O)(=O)NC(=O)c1csc(C=Cc2nc3ccc(O)cc3s2)n1| HBA: | 8 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.07 |
| AlogP: | 2.25 | Num_rotatable_bonds: | 5 |
| MolWt: | 397.46 | Num_heavy_atoms: | 25 |
| TPSA: | 118.48 | NumAromaticRings: | 3 |
