Glycoside
GD158403
Name:
2-[2-({[(5-{[5-(4-{[1-(2-amino-7-methyl-4-oxo-3,4-dihydropteridin-6-yl)ethyl]amino}phenyl)-2,3,4-trihydroxypentyl]oxy}-3,4-dihydroxyoxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)-4-carboxybutanamido]pentanedioic acidFormula:
C35H48O19N7PSmiles:
Cc1nc2[nH]c(=N)nc(O)c2nc1C(C)Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CCC(=O)O)C(=O)O)C(O)C2O)cc1Aglycone:
COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CCC(=O)O)C(=O)O.Cc1ccc(NC(C)c2nc3c(O)nc(=N)[nH]c3nc2C)cc1Sugarmoiety:
OC(O)C(O)C(O)COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.54 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 24 |
| MolWt: | 901.77 | Num_heavy_atoms: | 62 |
| TPSA: | 430.43 | NumAromaticRings: | 3 |
Unique Aglycone
AD60677
Formula: C11H18O11NP
Smiles:
COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CCC(=O)O)C(=O)O| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.64 |
| AlogP: | 0.26 | Num_rotatable_bonds: | 12 |
| MolWt: | 371.24 | Num_heavy_atoms: | 24 |
| TPSA: | 200.25 | NumAromaticRings: | 0 |
AD62132
Formula: C16H18ON6
Smiles:
Cc1ccc(NC(C)c2nc3c(O)nc(=N)[nH]c3nc2C)cc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | 2.33 | Num_rotatable_bonds: | 3 |
| MolWt: | 310.36 | Num_heavy_atoms: | 23 |
| TPSA: | 110.57 | NumAromaticRings: | 3 |
