0EY
- Molecular formula
- C12 H15 N5 O6
- Molecular weight (g/mol)
- 325.28
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
- SMILES
- c1c(nnn1C2C(C(C(O2)CO)O)O)CN3C=CC(=O)NC3=O
- Isomeric SMILES
- c1c(nnn1[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O)CN3C=CC(=O)NC3=O
- InChI
- InChI=1S/C12H15N5O6/c18-5-7-9(20)10(21)11(23-7)17-4-6(14-15-17)3-16-2-1-8(19)13-12(16)22/h1-2,4,7,9-11,18,20-21H,3,5H2,(H,13,19,22)/t7-,9-,10+,11+/m0/s1
- InChIKey
- HUSMKQOXUIOPRU-CPOMMVLXSA-N
Chemical & physical properties
- HBA
- 10
- HBD
- 4
- TPSA (Ų)
- 155.49
- cLogP
- -3.21
- Chiral atoms
- 4
- Molar refractivity
- 73.46
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.458
NPScore-0.367961542
SAScore7.022894773