TXS
- Molecular formula
- C14 H21 N3 O4
- Molecular weight (g/mol)
- 295.34
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
- SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCC3)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CN3CCCC3)O
- InChI
- InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
- InChIKey
- XUSBTLVYPZUOAW-WOPDTQHZSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 2
- TPSA (Ų)
- 87.56
- cLogP
- -0.41
- Chiral atoms
- 3
- Molar refractivity
- 76.27
- Rings
- 3
- Aromatic rings
- 1
- Fraction Csp³
- 0.71
- Formal charge
- 0
Calculated properties
QED0.791
NPScore-0.045250978
SAScore7.848310144