Glycoside
GD037620
Name:
o-[(2r,3s,4r,5r)-5-(2-amino-6-oxo-3,6-dihydro-9h-purin-9-yl)-2-({[(s)-({(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (s)-phosphorothioateFormula:
C19H26O16N7P3S3Smiles:
Nc1nc(=O)c2ncn([C@H]3O[C@H](CO[P@](=O)(S)O[C@H]4[C@H](O)[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)S)[C@H](OP(=O)(O)S)[C@@H]3O)c2[nH]1Aglycone:
COP(=O)(O)S.COP(=O)(O)S.Nc1nc(=O)c2c([nH]1)[N]C=N2.O=P(O)(O)S.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.53 |
| AlogP: | -1.33 | Num_rotatable_bonds: | 12 |
| MolWt: | 797.57 | Num_heavy_atoms: | 48 |
| TPSA: | 331.96 | NumAromaticRings: | 3 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD00655
Formula: CH5O3PS
Smiles:
COP(=O)(O)S| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 1 |
| MolWt: | 128.09 | Num_heavy_atoms: | 6 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD01192
Formula: C5H4ON5
Smiles:
Nc1nc(=O)c2c([nH]1)[N]C=N2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
AD04193
Formula: H3O3PS
Smiles:
O=P(O)(O)S| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 0 |
| MolWt: | 114.06 | Num_heavy_atoms: | 5 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
