NDP
- Molecular formula
- C21 H30 N7 O17 P3
- Molecular weight (g/mol)
- 745.43
- Classification
- COFACTOR
Related PDB structures · 1
Names & identifiers
- IUPAC name
- NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
- InChI
- InChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
- InChIKey
- ACFIXJIJDZMPPO-NNYOXOHSSA-N
- CAS
- 53-57-6
Chemical & physical properties
- HBA
- 19
- HBD
- 9
- TPSA (Ų)
- 364.15
- cLogP
- -2.57
- Chiral atoms
- 10
- Molar refractivity
- 152.76
- Rings
- 5
- Aromatic rings
- 2
- Fraction Csp³
- 0.52
- Formal charge
- 0
Calculated properties
QED0.095
NPScore0.133483907
SAScore8.834003084