PUA
- Molecular formula
- C19 H27 N7 O20 P4
- Molecular weight (g/mol)
- 797.35
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]-3'-PHOSPHATE]
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=CC(=O)NC5=O)OP(=O)(O)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=O)NC5=O)OP(=O)(O)O)O)N
- InChI
- InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
- InChIKey
- JIAJERGOUFOENU-LNAOLWRRSA-N
Chemical & physical properties
- HBA
- 20
- HBD
- 9
- TPSA (Ų)
- 398.98
- cLogP
- -2.29
- Chiral atoms
- 9
- Molar refractivity
- 155.98
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.53
- Formal charge
- 0
Calculated properties
QED0.078
NPScore0.131183394
SAScore8.676557727