N3E
- Molecular formula
- C15 H21 N3 O7
- Molecular weight (g/mol)
- 355.35
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE
- SMILES
- C1CN(CCC1C(=O)O)C2C(OC(C2O)N3C=CC(=O)NC3=O)CO
- Isomeric SMILES
- C1CN(CCC1C(=O)O)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=CC(=O)NC3=O)CO
- InChI
- InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1
- InChIKey
- IBEGWFLXVPJKRI-FOUMNBMASA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 4
- TPSA (Ų)
- 145.09
- cLogP
- -2.05
- Chiral atoms
- 4
- Molar refractivity
- 84.05
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.67
- Formal charge
- 0
Calculated properties
QED0.483
NPScore0.030576416
SAScore8.027415668