Glycoside
GD038921
Name:
{(2r,3s,4r,5r)-5-[(4s)-3-(aminocarbonyl)-4-(2-ethylisonicotinoyl)pyridin-1(4h)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphateFormula:
C29H36O15N8P2Smiles:
CCc1cc(C(=O)[C@@H]2C=CN([C@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)C=C2C(N)=O)ccn1Aglycone:
CCc1cc(C(=O)C2C=CNC=C2C(N)=O)ccn1.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -1.62 | Num_rotatable_bonds: | 14 |
| MolWt: | 798.6 | Num_heavy_atoms: | 54 |
| TPSA: | 347.58 | 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 |
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 |
AD24189
Formula: C14H15O2N3
Smiles:
CCc1cc(C(=O)C2C=CNC=C2C(N)=O)ccn1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.21 |
| AlogP: | 0.93 | Num_rotatable_bonds: | 4 |
| MolWt: | 257.29 | Num_heavy_atoms: | 19 |
| TPSA: | 85.08 | NumAromaticRings: | 1 |
