Glycoside
GD038138
Name:
(2s)-2-amino-4-[(3-{4-[(2s)-2-amino-2-carboxyethyl]-1h-1,2,3-triazol-1-yl}propyl){[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)Formula:
C22H33O7N11Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CN(CCCn2cc(C[C@@H](N)C(=O)O)nn2)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1OAglycone:
CN(CCCn1cc(CC(N)C(=O)O)nn1)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.59 |
| AlogP: | -3.23 | Num_rotatable_bonds: | 14 |
| MolWt: | 563.58 | Num_heavy_atoms: | 40 |
| TPSA: | 279.9 | 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 |
AD23871
Formula: C13H24O4N6
Smiles:
CN(CCCn1cc(CC(N)C(=O)O)nn1)CCC(N)C(=O)O| HBA: | 10 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.69 |
| AlogP: | -1.64 | Num_rotatable_bonds: | 11 |
| MolWt: | 328.37 | Num_heavy_atoms: | 23 |
| TPSA: | 160.59 | NumAromaticRings: | 1 |
