Glycoside
GD134362
Name:
N-(1-{4-[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-3,5-dihydroxy-6-(methylsulfanyl)oxan-2-yl}-2-chloropropyl)-4-ethylpiperidine-2-carboximidic acidFormula:
C28H43O11N7PClSSmiles:
CCC1CCNC(C(O)=NC(C(C)Cl)C2OC(SC)C(O)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2O)C1Aglycone:
CCC1CCNC(C(O)=NCC(C)Cl)C1.COP(=O)(O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
CSC1OC(O)C(O)OC1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.78 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 12 |
| MolWt: | 740.17 | Num_heavy_atoms: | 48 |
| TPSA: | 269.38 | NumAromaticRings: | 2 |
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 |
AD48713
Formula: C12H21ON2Cl
Smiles:
CCC1CCNC(C(O)=NCC(C)Cl)C1| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.91 |
| AlogP: | 2.35 | Num_rotatable_bonds: | 4 |
| MolWt: | 232.75 | Num_heavy_atoms: | 15 |
| TPSA: | 44.62 | NumAromaticRings: | 0 |
