Glycoside
GD120688
Name:
N-{6-[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-(dioxiran-3-yl)-4-hydroxy-2-(1,2,3-trihydroxypropyl)oxan-3-yl}ethanimidic acidFormula:
C20H31O16N4PSmiles:
CC(O)=NC1C(O)CC(OP(=O)(O)OCC2OC(n3ccc(=N)nc3O)C(O)C2O)(C2OO2)OC1C(O)C(O)COAglycone:
COP(=O)(O)OC1(C2OO2)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O1.N=C1C=C[N]C(O)=N1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.75 |
| AlogP: | -3.99 | Num_rotatable_bonds: | 11 |
| MolWt: | 614.45 | Num_heavy_atoms: | 41 |
| TPSA: | 315.15 | NumAromaticRings: | 1 |
Unique Aglycone
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 |
AD48510
Formula: C12H22O12NP
Smiles:
COP(=O)(O)OC1(C2OO2)CC(O)C(N=C(C)O)C(C(O)C(O)CO)O1| HBA: | 13 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.92 |
| AlogP: | -2.06 | Num_rotatable_bonds: | 8 |
| MolWt: | 403.28 | Num_heavy_atoms: | 26 |
| TPSA: | 203.56 | NumAromaticRings: | 0 |
