PAX
- Molecular formula
- C20 H27 N7 O20 P4
- Molecular weight (g/mol)
- 809.36
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-PHOSPHOTHYMIDINE (3'-5')-PYROPHOSPHATE ADENOSINE 3'-PHOSPHATE
- SMILES
- CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O
- Isomeric SMILES
- CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)OP(=O)(O)O
- InChI
- InChI=1S/C20H29N7O20P4/c1-8-3-26(20(30)25-18(8)29)12-2-9(10(43-12)4-41-48(31,32)33)45-51(39,40)47-50(37,38)42-5-11-15(46-49(34,35)36)14(28)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)(H2,34,35,36)/p-2/t9-,10+,11+,12+,14+,15+,19+/m0/s1
- InChIKey
- DQGQNMNTNSHMMC-SLFMBYJQSA-L
Chemical & physical properties
- HBA
- 22
- HBD
- 7
- TPSA (Ų)
- 404.64
- cLogP
- -3.24
- Chiral atoms
- 7
- Molar refractivity
- 156.28
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.55
- Formal charge
- -2
Calculated properties
QED0.079
NPScore0.056547206
SAScore8.702114001