Glycoside
GD115130
Name:
6-{3-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-1,2-dihydroxypropyl}-2,4-dihydroxy-5-(2-hydroxyacetamido)oxane-2-carboxylic acidFormula:
C20H31O17N4PSmiles:
N=c1ccn(C2OC(COP(=O)(O)OCC(O)C(O)C3OC(O)(C(=O)O)CC(O)C3N=C(O)CO)C(O)C2O)c(O)n1Aglycone:
COP(=O)(O)OCC(O)C(O)C1OC(O)(C(=O)O)CC(O)C1N=C(O)CO.N=C1C=C[N]C(O)=N1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.7 |
| AlogP: | -5.22 | Num_rotatable_bonds: | 12 |
| MolWt: | 630.45 | Num_heavy_atoms: | 42 |
| TPSA: | 347.62 | NumAromaticRings: | 1 |
Unique Aglycone
AD45483
Formula: C12H22O13NP
Smiles:
COP(=O)(O)OCC(O)C(O)C1OC(O)(C(=O)O)CC(O)C1N=C(O)CO| HBA: | 14 | RingCount: | 1 |
| HBD: | 8 | FractionCSP3: | 0.83 |
| AlogP: | -3.29 | Num_rotatable_bonds: | 9 |
| MolWt: | 419.28 | Num_heavy_atoms: | 27 |
| TPSA: | 236.03 | NumAromaticRings: | 0 |
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 |
