Glycoside
GD040148
Name:
(2s)-2-amino-4-({[(2s,3s,4r,5r)-5-(4-amino-5-bromo-7h-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name)Formula:
C15H20O5N5SBrSmiles:
Nc1ncnc2c1c(Br)cn2[C@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@H](O)[C@@H]1OAglycone:
CSCCC(N)C(=O)O.Nc1ncnc2c1C(Br)=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 10 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | -0.07 | Num_rotatable_bonds: | 7 |
| MolWt: | 462.33 | Num_heavy_atoms: | 27 |
| TPSA: | 169.74 | NumAromaticRings: | 2 |
Unique Aglycone
AD01546
Formula: C5H11O2NS
Smiles:
CSCCC(N)C(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 0.15 | Num_rotatable_bonds: | 4 |
| MolWt: | 149.22 | Num_heavy_atoms: | 9 |
| TPSA: | 63.32 | NumAromaticRings: | 0 |
AD04987
Formula: C6H4N4Br
Smiles:
Nc1ncnc2c1C(Br)=C[N]2| HBA: | 4 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 1.0 | Num_rotatable_bonds: | 0 |
| MolWt: | 212.03 | Num_heavy_atoms: | 11 |
| TPSA: | 65.9 | NumAromaticRings: | 1 |
