[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride

C8H14ClN2O5P — CID 3056869

IUPAC[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride
SMILESCc1ncc(COP(=O)(O)O)c(CN)c1O.Cl
InChIInChI=1S/C8H13N2O5P.ClH/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);1H
InChIKeyICDDSMNGKMVVCW-UHFFFAOYSA-N
MW284.64 g/mol
LogP0.59
Rot. Bonds4

About [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride

[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride (PubChem CID 3056869) has the molecular formula C8H14ClN2O5P and a molecular weight of 284.64 g/mol. Its IUPAC name is [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride
PubChem CID3056869
Molecular FormulaC8H14ClN2O5P
Molecular Weight284.64 g/mol
Exact Mass284.03
IUPAC Name[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride
SMILESCc1ncc(COP(=O)(O)O)c(CN)c1O.Cl
InChIInChI=1S/C8H13N2O5P.ClH/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);1H
InChIKeyICDDSMNGKMVVCW-UHFFFAOYSA-N
XLogP0.59
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.64
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride?
The IUPAC name of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride (CID 3056869) is [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride?
The canonical SMILES for [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride is Cc1ncc(COP(=O)(O)O)c(CN)c1O.Cl.
What is the InChIKey of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride?
The InChIKey is ICDDSMNGKMVVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O5P.ClH/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);1H.
What are the key properties of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride?
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride has a molecular weight of 284.64 g/mol, XLogP of 0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate;hydrochloride is sourced from PubChem (CID 3056869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).