NAP
- Molecular formula
- C21 H28 N7 O17 P3
- Molecular weight (g/mol)
- 743.41
- Classification
- COFACTOR
Related PDB structures · 1
Names & identifiers
- IUPAC name
- NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
- SMILES
- c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
- Isomeric SMILES
- c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
- InChI
- InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
- InChIKey
- XJLXINKUBYWONI-NNYOXOHSSA-N
- CAS
- 53-59-8
Chemical & physical properties
- HBA
- 19
- HBD
- 8
- TPSA (Ų)
- 367.62
- cLogP
- -3.53
- Chiral atoms
- 9
- Molar refractivity
- 148.07
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.48
- Formal charge
- 0
Calculated properties
QED0.062
NPScore0.10521115
SAScore8.792109442