U2S
- Molecular formula
- C13 H19 N3 O6
- Molecular weight (g/mol)
- 313.31
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
- SMILES
- C1COCCN1CC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O
- Isomeric SMILES
- C1COCCN1C[C@H]2[C@@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O
- InChI
- InChI=1S/C13H19N3O6/c17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(22-12)7-15-3-5-21-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
- InChIKey
- LZYQLCIKQTYBER-OHBODLIOSA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 3
- TPSA (Ų)
- 117.02
- cLogP
- -2.51
- Chiral atoms
- 4
- Molar refractivity
- 74.51
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.69
- Formal charge
- 0
Calculated properties
QED0.564
NPScore-0.050637078
SAScore7.892531979