Glycoside
GD038817
Name:
[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (4s)-2-(6-oxidanyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylateFormula:
C21H20O9N7PS2Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OC(=O)[C@H]2CSC(c3nc4ccc(O)cc4s3)=N2)[C@@H](O)[C@H]1OAglycone:
COP(=O)(O)OC(=O)C1CSC(c2nc3ccc(O)cc3s2)=N1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.33 |
| AlogP: | 0.57 | Num_rotatable_bonds: | 7 |
| MolWt: | 609.54 | Num_heavy_atoms: | 40 |
| TPSA: | 237.62 | 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 |
AD24148
Formula: C12H11O6N2PS2
Smiles:
COP(=O)(O)OC(=O)C1CSC(c2nc3ccc(O)cc3s2)=N1| HBA: | 8 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.25 |
| AlogP: | 2.15 | Num_rotatable_bonds: | 4 |
| MolWt: | 374.34 | Num_heavy_atoms: | 23 |
| TPSA: | 118.31 | NumAromaticRings: | 2 |
