U1S
- Molecular formula
- C17 H25 N3 O7
- Molecular weight (g/mol)
- 383.4
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-{5-deoxy-5-[4-(ethoxycarbonyl)piperidin-1-yl]-alpha-L-arabinofuranosyl}pyrimidine-2,4(1H,3H)-dione
- SMILES
- CCOC(=O)C1CCN(CC1)CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O
- Isomeric SMILES
- CCOC(=O)C1CCN(CC1)C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
- InChI
- InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)9-11-13(22)14(23)15(27-11)20-8-5-12(21)18-17(20)25/h5,8,10-11,13-15,22-23H,2-4,6-7,9H2,1H3,(H,18,21,25)/t11-,13-,14+,15+/m0/s1
- InChIKey
- JCIDLMJUELAXRU-SPWCGHHHSA-N
Chemical & physical properties
- HBA
- 9
- HBD
- 3
- TPSA (Ų)
- 134.09
- cLogP
- -1.57
- Chiral atoms
- 4
- Molar refractivity
- 93.04
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.71
- Formal charge
- 0
Calculated properties
QED0.519
NPScore-0.024449961
SAScore8.245101041