Glycoside
GD039767
Name:
3-(aminocarbonyl)-1-[(2r,3r,4s,5r)-5-({[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(2-amino-6-oxo-1,6-dihydro-9h-purin-9-yl)-3,4-dihyd roxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2- yl]pyridiniumFormula:
C21H28O15N7P2Smiles:
NC(=O)c1ccc[n+]([C@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)c1ccc[nH+]c1.Nc1nc2c(c(=O)[nH]1)N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.48 |
| AlogP: | -3.72 | Num_rotatable_bonds: | 11 |
| MolWt: | 680.44 | Num_heavy_atoms: | 45 |
| TPSA: | 338.23 | NumAromaticRings: | 3 |
Unique Aglycone
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
AD00069
Formula: C6H7ON2
Smiles:
NC(=O)c1ccc[nH+]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.13 | Num_heavy_atoms: | 9 |
| TPSA: | 57.23 | NumAromaticRings: | 1 |
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 |
