Glycoside
GD114619
Name:
2-{[4-carboxy-2-({[(3,4-dihydroxy-5-{[2,3,4-trihydroxy-5-(4-{[1-(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)ethyl]amino}phenyl)pentyl]oxy}oxolan-2-yl)methoxy](hydroxy)phosphoryl}oxy)-1-hydroxybutylidene]amino}butanedioic acidFormula:
C33H44O19N7PSmiles:
CC(Nc1ccc(CC(O)C(O)C(O)COC2OC(COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CC(=O)O)C(=O)O)C(O)C2O)cc1)c1cnc2[nH]c(=N)nc(O)c2n1Aglycone:
COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CC(=O)O)C(=O)O.Cc1ccc(NC(C)c2cnc3[nH]c(=N)nc(O)c3n2)cc1Sugarmoiety:
OC(O)C(O)C(O)COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.52 |
| AlogP: | -1.95 | Num_rotatable_bonds: | 23 |
| MolWt: | 873.72 | Num_heavy_atoms: | 60 |
| TPSA: | 430.43 | NumAromaticRings: | 3 |
Unique Aglycone
AD45170
Formula: C10H16O11NP
Smiles:
COP(=O)(O)OC(CCC(=O)O)C(O)=NC(CC(=O)O)C(=O)O| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.6 |
| AlogP: | -0.13 | Num_rotatable_bonds: | 11 |
| MolWt: | 357.21 | Num_heavy_atoms: | 23 |
| TPSA: | 200.25 | NumAromaticRings: | 0 |
AD45171
Formula: C15H16ON6
Smiles:
Cc1ccc(NC(C)c2cnc3[nH]c(=N)nc(O)c3n2)cc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 4 | FractionCSP3: | 0.2 |
| AlogP: | 2.02 | Num_rotatable_bonds: | 3 |
| MolWt: | 296.33 | Num_heavy_atoms: | 22 |
| TPSA: | 110.57 | NumAromaticRings: | 3 |
