[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

C12H20N3O6P — CID 135503663

IUPAC[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/OC(C)CCN)c1O
InChIInChI=1S/C12H20N3O6P/c1-8(3-4-13)21-15-6-11-10(7-20-22(17,18)19)5-14-9(2)12(11)16/h5-6,8,16H,3-4,7,13H2,1-2H3,(H2,17,18,19)/b15-6+
InChIKeySARGSDCOXDFIEJ-GIDUJCDVSA-N
MW333.28 g/mol
LogP0.79
Rot. Bonds8

About [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate

[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 135503663) has the molecular formula C12H20N3O6P and a molecular weight of 333.28 g/mol. Its IUPAC name is [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID135503663
Molecular FormulaC12H20N3O6P
Molecular Weight333.28 g/mol
Exact Mass333.11
IUPAC Name[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/OC(C)CCN)c1O
InChIInChI=1S/C12H20N3O6P/c1-8(3-4-13)21-15-6-11-10(7-20-22(17,18)19)5-14-9(2)12(11)16/h5-6,8,16H,3-4,7,13H2,1-2H3,(H2,17,18,19)/b15-6+
InChIKeySARGSDCOXDFIEJ-GIDUJCDVSA-N
XLogP0.79
TPSA147.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The IUPAC name of [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 135503663) is [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(/C=N/OC(C)CCN)c1O.
What is the InChIKey of [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is SARGSDCOXDFIEJ-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H20N3O6P/c1-8(3-4-13)21-15-6-11-10(7-20-22(17,18)19)5-14-9(2)12(11)16/h5-6,8,16H,3-4,7,13H2,1-2H3,(H2,17,18,19)/b15-6+.
What are the key properties of [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 333.28 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135503663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).