Glycoside
GD037849
Name:
[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3-[[(2r,3s,4r,5r)-5-(2-azanyl-6-oxidanylidene-3h-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-[[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acidFormula:
C21H30O19N10P4Smiles:
Nc1nc(=O)c2ncn([C@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1Aglycone:
COP(=O)(O)CP(=O)(O)OP(=O)(O)O.COP(=O)(O)O.Nc1nc(=O)c2c([nH]1)[N]C=N2.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 6 |
| HBD: | 13 | FractionCSP3: | 0.52 |
| AlogP: | -3.04 | Num_rotatable_bonds: | 14 |
| MolWt: | 850.42 | Num_heavy_atoms: | 54 |
| TPSA: | 444.71 | NumAromaticRings: | 4 |
Unique Aglycone
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 |
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | 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 |
AD06622
Formula: C2H9O9P3
Smiles:
COP(=O)(O)CP(=O)(O)OP(=O)(O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 270.01 | Num_heavy_atoms: | 14 |
| TPSA: | 150.59 | NumAromaticRings: | 0 |
