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Pyridoxamine 5′-phosphate

CAT: 0127-BUP23190Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP23190Size:1 mg
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CAS Number
529-96-4
Purity
≥95%
Smiles
O=P (O) (O) OCC1=CN=C (C (O) =C1CN) C

Chemical Information

Pyridoxamine 5'-phosphate

Pyridoxamine 5'-phosphate is a vitamin B6 phosphate that is the phosphoric ester derivative of pyridoxamine. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a member of methylpyridines, a vitamin B6 phosphate, a monohydroxypyridine and an aminoalkylpyridine. It is functionally related to a pyridoxamine. It is a conjugate acid of a pyridoxamine 5'-phosphate(1-).

CAS Number529-96-4
PubChem CID1053
IUPAC Name[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
Molecular FormulaC8H13N2O5P
Molecular Weight248.17
XLogP-4.4
Topological Polar Surface Area126
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity271
SMILES
CC1=NC=C(C(=C1O)CN)COP(=O)(O)O
InChI
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyridoxamine 5'-phosphate
CAS: 529-96-4
CID: 1053
Formula: C8H13N2O5P
MW: 248.17
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight248.17
XLogP3-4.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass248.05620852
Monoisotopic Mass248.05620852
Topological Polar Surface Area126 Ų
Heavy Atom Count16
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes