Glycoside
GD122105
Name:
methyl 4-(3-{6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)cyclohexane-1-carboxylateFormula:
C23H30O6N6Smiles:
CCN=C(O)C1OC(n2cnc3c(N)nc(C#CCC4CCC(C(=O)OC)CC4)nc32)C(O)C1OAglycone:
CCN=CO.COC(=O)C1CCC(CC#Cc2nc(N)c3c(n2)[N]C=N3)CC1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.61 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 5 |
| MolWt: | 486.53 | Num_heavy_atoms: | 35 |
| TPSA: | 178.2 | NumAromaticRings: | 2 |
Unique Aglycone
AD11409
Formula: C16H18O2N5
Smiles:
COC(=O)C1CCC(CC#Cc2nc(N)c3c(n2)[N]C=N3)CC1| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 2 |
| MolWt: | 312.35 | Num_heavy_atoms: | 23 |
| TPSA: | 104.56 | NumAromaticRings: | 1 |
AD49188
Formula: C3H7ON
Smiles:
CCN=CO| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.67 |
| AlogP: | 0.59 | Num_rotatable_bonds: | 1 |
| MolWt: | 73.09 | Num_heavy_atoms: | 5 |
| TPSA: | 32.59 | NumAromaticRings: | 0 |
