Glycoside
GD039945
Name:
5'-{[(3s)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosineFormula:
C23H32O5N8SSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CN(CC[C@@H](N)C(=O)O)CC2CN(Cc3cccs3)C2)[C@@H](O)[C@H]1OAglycone:
CN(CCC(N)C(=O)O)CC1CN(Cc2cccs2)C1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.57 |
| AlogP: | -0.67 | Num_rotatable_bonds: | 11 |
| MolWt: | 532.63 | Num_heavy_atoms: | 37 |
| TPSA: | 189.11 | NumAromaticRings: | 3 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD23508
Formula: C14H23O2N3S
Smiles:
CN(CCC(N)C(=O)O)CC1CN(Cc2cccs2)C1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.64 |
| AlogP: | 0.91 | Num_rotatable_bonds: | 8 |
| MolWt: | 297.42 | Num_heavy_atoms: | 20 |
| TPSA: | 69.8 | NumAromaticRings: | 1 |
