Glycoside
GD038732
Name:
3-[(2r,3ar,5r,6r,6ar)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acidFormula:
C19H27O16N5P2SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3S[C@@](O)(CCC(=O)O)O[C@@H]3[C@@H]2O)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)OP(=O)(O)OCC1OC2SC(O)(CCC(=O)O)OC2C1O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.68 |
| AlogP: | -1.99 | Num_rotatable_bonds: | 12 |
| MolWt: | 675.46 | Num_heavy_atoms: | 43 |
| TPSA: | 317.82 | NumAromaticRings: | 2 |
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 |
AD24114
Formula: C10H18O13P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC1OC2SC(O)(CCC(=O)O)OC2C1O| HBA: | 13 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.9 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 9 |
| MolWt: | 440.26 | Num_heavy_atoms: | 26 |
| TPSA: | 198.51 | NumAromaticRings: | 0 |
