UA3
- Molecular formula
- C9 H13 N2 O9 P
- Molecular weight (g/mol)
- 324.18
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- URACIL ARABINOSE-3'-PHOSPHATE
- SMILES
- C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)OP(=O)(O)O)O
- Isomeric SMILES
- C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)CO)OP(=O)(O)O)O
- InChI
- InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
- InChIKey
- FOGRQMPFHUHIGU-PXBUCIJWSA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 5
- TPSA (Ų)
- 171.31
- cLogP
- -2.73
- Chiral atoms
- 4
- Molar refractivity
- 65.24
- Rings
- 2
- Aromatic rings
- 1
- Fraction Csp³
- 0.56
- Formal charge
- 0
Calculated properties
QED0.368
NPScore0.126901138
SAScore6.983182084