0FT
- Molecular formula
- C13 H17 N5 O6
- Molecular weight (g/mol)
- 339.31
- 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-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
- SMILES
- CC1=CN(C(=O)NC1=O)Cc2cn(nn2)C3C(C(C(O3)CO)O)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)Cc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O
- InChI
- InChI=1S/C13H17N5O6/c1-6-2-17(13(23)14-11(6)22)3-7-4-18(16-15-7)12-10(21)9(20)8(5-19)24-12/h2,4,8-10,12,19-21H,3,5H2,1H3,(H,14,22,23)/t8-,9-,10+,12+/m0/s1
- InChIKey
- FVDUYFCPFLONHE-UXCLJVHYSA-N
Chemical & physical properties
- HBA
- 10
- HBD
- 4
- TPSA (Ų)
- 155.49
- cLogP
- -2.9
- Chiral atoms
- 4
- Molar refractivity
- 78.19
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.54
- Formal charge
- 0
Calculated properties
QED0.462
NPScore-0.364356459
SAScore7.282297053