T3S
- Molecular formula
- C15 H23 N3 O4
- Molecular weight (g/mol)
- 309.37
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-deoxy-5'-piperidin-1-ylthymidine
- SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCCC3)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3CCCCC3)O
- InChI
- InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
- InChIKey
- GMOUOGHZJCSNOZ-YNEHKIRRSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 2
- TPSA (Ų)
- 87.56
- cLogP
- -0.02
- Chiral atoms
- 3
- Molar refractivity
- 80.88
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.73
- Formal charge
- 0
Calculated properties
QED0.819
NPScore-0.042234246
SAScore8.02547334