Glycoside
GD040303
Name:
(2r,3r,4r,5s,6r)-2-{[(s)-{[(s)-{[(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3r)-3-hydroxytetradecanoyl]amino}tetrahydro-2h-pyran-4-yl (3r)-3-hydroxytetradecanoateFormula:
C43H77O20N3P2Smiles:
CCCCCCCCCCC[C@H](O)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H]1OAglycone:
CCCCCCCCCCCC(O)CC(=O)O.CCCCCCCCCCCC(O)CC(N)=O.COP(=O)(O)OP(=O)(O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OCC1OC(O)C(O)C1O.OCC1OOC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.86 |
| AlogP: | 3.22 | Num_rotatable_bonds: | 35 |
| MolWt: | 1018.04 | Num_heavy_atoms: | 68 |
| TPSA: | 352.39 | NumAromaticRings: | 1 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD00507
Formula: C14H28O3
Smiles:
CCCCCCCCCCCC(O)CC(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.93 |
| AlogP: | 3.74 | Num_rotatable_bonds: | 12 |
| MolWt: | 244.37 | Num_heavy_atoms: | 17 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
AD00508
Formula: C14H29O2N
Smiles:
CCCCCCCCCCCC(O)CC(N)=O| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.93 |
| AlogP: | 3.14 | Num_rotatable_bonds: | 12 |
| MolWt: | 243.39 | Num_heavy_atoms: | 17 |
| TPSA: | 63.32 | NumAromaticRings: | 0 |
