1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl hydrogen phosphate

2.1.2 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)/p-1

2.1.3 InChI Key

NGVDGCNFYWLIFO-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=NC=C(C(=C1O)C=O)COP(=O)(O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Pyridoxal-5?-phosphate

2. Pyridoxal 5?-phosphate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₆P-
Molecular Weight	246.13 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	246.01674900 g/mol
Monoisotopic Mass	246.01674900 g/mol
Topological Polar Surface Area	120 Å²
Heavy Atom Count	16
Formal Charge	-1
Complexity	290
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Pyridoxal-5?-Phosphate