Glycoside
GD132103
Name:
[(5-{[2-(6-amino-5,9-dihydro-4H-purin-9-yl)-5-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}-3,4-dihydroxyoxolan-2-yl)methoxy]phosphonic acidFormula:
C26H46O19N7P3SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1CC(OC2OC(COP(=O)(O)O)C(O)C2O)C(N2C=NC3C(=N)N=CNC32)O1)C(O)C(O)=NCCC(O)=NCCSAglycone:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1CC(O)C(N2C=NC3C(=N)N=CNC32)O1)C(O)C(O)=NCCC(O)=NCCS.COP(=O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.81 |
| AlogP: | -1.44 | Num_rotatable_bonds: | 21 |
| MolWt: | 885.67 | Num_heavy_atoms: | 56 |
| TPSA: | 386.45 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD53481
Formula: C21H37O12N7P2S
Smiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1CC(O)C(N2C=NC3C(=N)N=CNC32)O1)C(O)C(O)=NCCC(O)=NCCS| HBA: | 19 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.76 |
| AlogP: | -0.02 | Num_rotatable_bonds: | 16 |
| MolWt: | 673.58 | Num_heavy_atoms: | 43 |
| TPSA: | 281.0 | NumAromaticRings: | 0 |
