0G0
- Molecular formula
- C12 H14 F N5 O6
- Molecular weight (g/mol)
- 343.27
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
- SMILES
- c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=C(C(=O)NC3=O)F
- Isomeric SMILES
- c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=C(C(=O)NC3=O)F
- InChI
- InChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1
- InChIKey
- MGDQWTKSRPEJPQ-WYOJIJJFSA-N
Chemical & physical properties
- HBA
- 10
- HBD
- 4
- TPSA (Ų)
- 155.49
- cLogP
- -3.07
- Chiral atoms
- 4
- Molar refractivity
- 73.41
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.456
NPScore-0.525358775
SAScore5.92369442