Glycoside
GD115877
Name:
({3-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[5-(6-amino-7H-purin-7-yl)-4-hydroxy-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy})phosphoryl)oxy]-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl}methoxy)phosphonic acidFormula:
C29H38O20N13P3Smiles:
N=c1ccn(C2OC(COP(=O)(OC3C(COP(=O)(O)O)OC(n4cnc5c(N)ncnc54)C3O)OC3C(COP(=O)(O)O)OC(n4cnc5ncnc(N)c54)C3O)C(O)C2O)c(O)n1Aglycone:
COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.N=C1C=C[N]C(O)=N1.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1[N]C=N2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 8 |
| HBD: | 14 | FractionCSP3: | 0.52 |
| AlogP: | -3.84 | Num_rotatable_bonds: | 16 |
| MolWt: | 981.62 | Num_heavy_atoms: | 65 |
| TPSA: | 488.03 | NumAromaticRings: | 5 |
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 |
AD08370
Formula: C5H4N5
Smiles:
Nc1ncnc2c1[N]C=N2| 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 |
AD45484
Formula: C4H4ON3
Smiles:
N=C1C=C[N]C(O)=N1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 0 |
| MolWt: | 110.1 | Num_heavy_atoms: | 8 |
| TPSA: | 70.54 | NumAromaticRings: | 0 |
