Glycoside
GD039285
Name:
(2r,5s)-2-amino-6-[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-n-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name)Formula:
C32H42O5N8Smiles:
COc1ccc(CCNC(=O)[C@@H](N)CC[C@@H](CNCc2ccccc2)C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1Aglycone:
COc1ccc(CCNC(=O)C(N)CCC(C)CNCc2ccccc2)cc1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.44 |
| AlogP: | 1.3 | Num_rotatable_bonds: | 15 |
| MolWt: | 618.74 | Num_heavy_atoms: | 45 |
| TPSA: | 195.69 | NumAromaticRings: | 4 |
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 |
AD24333
Formula: C23H33O2N3
Smiles:
COc1ccc(CCNC(=O)C(N)CCC(C)CNCc2ccccc2)cc1| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.43 |
| AlogP: | 2.89 | Num_rotatable_bonds: | 12 |
| MolWt: | 383.54 | Num_heavy_atoms: | 28 |
| TPSA: | 76.38 | NumAromaticRings: | 2 |
