Glycoside
GD121102
Name:
N-(2-chloro-1-{4-[({[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-3,5-dihydroxy-6-(methylsulfanyl)oxan-2-yl}propyl)-4-ethylpiperidine-2-carboximidic acidFormula:
C27H42O13N4PClSSmiles:
CCC1CCNC(C(O)=NC(C(C)Cl)C2OC(SC)C(O)C(OP(=O)(O)OCC3OC(n4ccc(O)nc4=O)C(O)C3O)C2O)C1Aglycone:
CCC1CCNC(C(O)=NCC(C)Cl)C1.COP(=O)(O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
CSC1OC(O)C(O)OC1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.81 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 12 |
| MolWt: | 717.13 | Num_heavy_atoms: | 46 |
| TPSA: | 254.88 | NumAromaticRings: | 1 |
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 |
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | 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 |
