Glycoside
GD123459
Name:
2-{4-carboxy-4-[2-({hydroxy[(2,3,4-trihydroxy-5-{8-hydroxy-2,4-dioxo-2H,3H,4H,10H-pyrimido[4,5-b]quinolin-10-yl}pentyl)oxy]phosphoryl}oxy)propanamido]butanamido}pentanedioic acidFormula:
C29H36O18N5PSmiles:
CC(OP(=O)(O)OCC(O)C(O)C(O)Cn1c2nc(=O)nc(O)c-2cc2ccc(O)cc21)C(O)=NC(CCC(O)=NC(CCC(=O)O)C(=O)O)C(=O)OAglycone:
CC(O[PH](=O)O)C(O)=NC(CCC(O)=NC(CCC(=O)O)C(=O)O)C(=O)O.Cn1c2nc(=O)nc(O)c-2cc2ccc(O)cc21Sugarmoiety:
OOCC(O)C(O)C(O)OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.45 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 20 |
| MolWt: | 773.6 | Num_heavy_atoms: | 53 |
| TPSA: | 381.77 | NumAromaticRings: | 1 |
Unique Aglycone
AD45706
Formula: C12H9O3N3
Smiles:
Cn1c2nc(=O)nc(O)c-2cc2ccc(O)cc21| HBA: | 6 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.08 |
| AlogP: | 0.84 | Num_rotatable_bonds: | 0 |
| MolWt: | 243.22 | Num_heavy_atoms: | 18 |
| TPSA: | 88.24 | NumAromaticRings: | 1 |
AD49828
Formula: C13H21O11N2P
Smiles:
CC(O[PH](=O)O)C(O)=NC(CCC(O)=NC(CCC(=O)O)C(=O)O)C(=O)O| HBA: | 13 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.62 |
| AlogP: | 0.24 | Num_rotatable_bonds: | 13 |
| MolWt: | 412.29 | Num_heavy_atoms: | 27 |
| TPSA: | 223.61 | NumAromaticRings: | 0 |
