Glycoside
GD038787
Name:
o-[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] o-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} hydrogen (r)-phosphorothioateFormula:
C18H24O12N5PSSmiles:
Nc1ccn([C@H]2O[C@H](CO)[C@H](O[P@](=O)(S)OC[C@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H]2O)c(=O)n1Aglycone:
COP(=O)(O)S.Nc1cc[nH]c(=O)n1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.56 |
| AlogP: | -3.31 | Num_rotatable_bonds: | 8 |
| MolWt: | 565.45 | Num_heavy_atoms: | 37 |
| TPSA: | 250.68 | NumAromaticRings: | 2 |
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 |
AD00115
Formula: C4H5ON3
Smiles:
Nc1cc[nH]c(=O)n1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 71.77 | 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 |
