Glycoside
GD040120
Name:
(2s)-2-amino-3-[[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2r)-2,3-bis[[(z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acidFormula:
C51H92O18N4P2Smiles:
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(O)(O)(OC[C@@H](N)C(=O)O)OP(=O)(O)OC[C@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCC=CCCCCCCCCAglycone:
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)(OCC(N)C(=O)O)OP(=O)(O)OC)OC(=O)CCCCCCCC=CCCCCCCCC.Nc1cc[nH]c(=O)n1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 2 |
| HBD: | 10 | FractionCSP3: | 0.78 |
| AlogP: | 8.67 | Num_rotatable_bonds: | 46 |
| MolWt: | 1111.25 | Num_heavy_atoms: | 75 |
| TPSA: | 341.2 | NumAromaticRings: | 1 |
Unique Aglycone
AD00115
Formula: C4H5ON3
Smiles:
Nc1cc[nH]c(=O)n1| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 111.1 | Num_heavy_atoms: | 8 |
| TPSA: | 71.77 | NumAromaticRings: | 1 |
AD24670
Formula: C43H83O14NP2
Smiles:
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(O)(O)(OCC(N)C(=O)O)OP(=O)(O)OC)OC(=O)CCCCCCCC=CCCCCCCCC| HBA: | 15 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.84 |
| AlogP: | 10.84 | Num_rotatable_bonds: | 43 |
| MolWt: | 900.08 | Num_heavy_atoms: | 60 |
| TPSA: | 230.6 | NumAromaticRings: | 0 |
