Glycoside
GD040108
Name:
(2s)-2-amino-4-({[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-1,6-dihydro-9h-purin-9-yl)tetrahydrofuran-2-yl]methyl}thio)butanoic acidFormula:
C14H19O6N5SSmiles:
N[C@H](CCSC[C@H]1O[C@H](n2cnc3c(=O)[nH]cnc32)[C@@H](O)[C@H]1O)C(=O)OAglycone:
CSCCC(N)C(=O)O.O=c1[nH]cnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.57 |
| AlogP: | -1.73 | Num_rotatable_bonds: | 7 |
| MolWt: | 385.4 | Num_heavy_atoms: | 26 |
| TPSA: | 176.58 | NumAromaticRings: | 2 |
Unique Aglycone
AD01144
Formula: C5H3ON4
Smiles:
O=c1[nH]cnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -0.32 | Num_rotatable_bonds: | 0 |
| MolWt: | 135.11 | Num_heavy_atoms: | 10 |
| TPSA: | 72.21 | NumAromaticRings: | 1 |
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 |
