U3S
- Molecular formula
- C14 H21 N3 O5
- Molecular weight (g/mol)
- 311.34
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(5-deoxy-5-piperidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
- SMILES
- C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O
- Isomeric SMILES
- C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
- InChI
- InChI=1S/C14H21N3O5/c18-10-4-7-17(14(21)15-10)13-12(20)11(19)9(22-13)8-16-5-2-1-3-6-16/h4,7,9,11-13,19-20H,1-3,5-6,8H2,(H,15,18,21)/t9-,11-,12+,13+/m0/s1
- InChIKey
- PJCAMYRNNJAIMT-FTYKPCCVSA-N
Chemical & physical properties
- HBA
- 7
- HBD
- 3
- TPSA (Ų)
- 107.79
- cLogP
- -1.36
- Chiral atoms
- 4
- Molar refractivity
- 77.54
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.71
- Formal charge
- 0
Calculated properties
QED0.636
NPScore-0.021964299
SAScore8.10491709