ADT
- Molecular formula
- C12 H17 N3 O5
- Molecular weight (g/mol)
- 283.28
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 3'-DEOXY-3'-ACETAMIDO-THYMIDINE
- SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)NC(=O)C
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C
- InChI
- InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1
- InChIKey
- OCWNRLPPKHGFCE-IVZWLZJFSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 3
- TPSA (Ų)
- 113.42
- cLogP
- -1.37
- Chiral atoms
- 3
- Molar refractivity
- 69.28
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.58
- Formal charge
- 0
Calculated properties
QED0.633
NPScore-0.061912117
SAScore7.074020581