Glycoside
GD137344
Name:
N-(2-chloro-1-{4-[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-3,5-dihydroxy-6-(methylsulfanyl)oxan-2-yl}propyl)-4-ethylpiperidine-2-carboximidic acidFormula:
C28H43O12N7PClSSmiles:
CCC1CCNC(C(O)=NC(C(C)Cl)C2OC(SC)C(O)C(OP(=O)(O)OCC3OC(n4cnc5c(O)nc(=N)[nH]c54)C(O)C3O)C2O)C1Aglycone:
CCC1CCNC(C(O)=NCC(C)Cl)C1.COP(=O)(O)O.N=c1nc(O)c2c([nH]1)[N]C=N2Sugarmoiety:
CSC1OC(O)C(O)OC1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.78 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 12 |
| MolWt: | 756.17 | Num_heavy_atoms: | 49 |
| TPSA: | 290.34 | NumAromaticRings: | 2 |
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 |
AD44903
Formula: C5H4ON5
Smiles:
N=c1nc(O)c2c([nH]1)[N]C=N2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 99.22 | NumAromaticRings: | 1 |
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 |
