Glycoside
GD144306
Name:
2-[(2-{[2-amino-1,4-dihydroxy-3-methyl-4-(pyridin-2-yl)butylidene]amino}-2-[3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-1-hydroxyethylidene)amino]pentanedioic acidFormula:
C25H32O12N6Smiles:
CC(C(N)C(O)=NC(C(O)=NC(CCC(=O)O)C(=O)O)C1OC(n2ccc(O)nc2=O)C(O)C1O)C(O)c1ccccn1Aglycone:
CC(C(N)C(O)=NCC(O)=NC(CCC(=O)O)C(=O)O)C(O)c1ccccn1.O=c1nc(O)cc[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.48 |
| AlogP: | -1.74 | Num_rotatable_bonds: | 13 |
| MolWt: | 608.56 | Num_heavy_atoms: | 43 |
| TPSA: | 303.73 | NumAromaticRings: | 2 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD50893
Formula: C17H24O7N4
Smiles:
CC(C(N)C(O)=NCC(O)=NC(CCC(=O)O)C(=O)O)C(O)c1ccccn1| HBA: | 11 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.47 |
| AlogP: | 0.31 | Num_rotatable_bonds: | 11 |
| MolWt: | 396.4 | Num_heavy_atoms: | 28 |
| TPSA: | 198.92 | NumAromaticRings: | 1 |
