Glycoside
GD038130
Name:
[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4r,5s,6r)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2h-pyran-2-yl dihydrogen diphosphate (non-preferred name)Formula:
C16H22O15N5F3P2Smiles:
Nc1nc2c(ncn2[C@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C(F)(F)F)[C@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c(=O)[nH]1Aglycone:
COP(=O)(O)OP(=O)(O)O.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(C(F)(F)F)C(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.69 |
| AlogP: | -3.06 | Num_rotatable_bonds: | 8 |
| MolWt: | 643.31 | Num_heavy_atoms: | 41 |
| TPSA: | 311.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD00207
Formula: C5H4ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2| 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 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
