Pyridoxal 5'-phosphate CAS NO.853645-22-4

1. Introduction ofPyridoxal 5'-phosphate

The Pyridoxal 5'-phosphate, with its CAS NO853645-22-4, is a kind ofoff-white to tan crystalline powder. It has

1. Introduction of Pyridoxal 5'-phosphate

The Pyridoxal 5'-phosphate, with its CAS NO 853645-22-4, is a kind of off-white to tan crystalline powder. It has synonyms of 4-Pyridinecarboxaldehyde,3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-, hydrate (9CI).

2. Properties of Pyridoxal 5'-phosphate

Molecular Weight 247.141862 [g/mol]
Molecular Formula C8H10NO6P
XLogP3-AA -1.1
H-Bond Donor 3
H-Bond Acceptor 7
Rotatable Bond Count 4
Tautomer Count 4
Exact Mass 247.024574
MonoIsotopic Mass 247.024574
Topological Polar Surface Area 117
Heavy Atom Count 16
Complexity 292 
Covalently-Bonded Unit Count 1
Feature 3D Acceptor Count 5
Feature 3D Donor Count 1
Feature 3D Anion Count 1
Feature 3D Ring Count 1
Effective Rotor Count 4
Conformer Sampling RMSD 0.6
CID Conformer Count 15

3. Structure descriptors of Pyridoxal 5'-phosphate

IUPAC Name: (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

InChI: InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,
4H2,1H3,(H2,12,13,14)

InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N

Canonical SMILES : CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O