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

C8H13N2O5P — CID 1053

IUPAC[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(CN)c1O
InChIInChI=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)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
MW248.17 g/mol
LogP0.16
Rot. Bonds4

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

[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (PubChem CID 1053) has the molecular formula C8H13N2O5P and a molecular weight of 248.17 g/mol. Its IUPAC name is [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
PubChem CID1053
Molecular FormulaC8H13N2O5P
Molecular Weight248.17 g/mol
Exact Mass248.06
IUPAC Name[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
SMILESCc1ncc(COP(=O)(O)O)c(CN)c1O
InChIInChI=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)
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-N
XLogP0.16
TPSA125.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 50.16
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?
The IUPAC name of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate (CID 1053) is [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate.
What is the SMILES notation for [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The canonical SMILES for [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate is Cc1ncc(COP(=O)(O)O)c(CN)c1O.
What is the InChIKey of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
The InChIKey is ZMJGSOSNSPKHNH-UHFFFAOYSA-N. The full InChI is 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).
What are the key properties of [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate?
[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate has a molecular weight of 248.17 g/mol, XLogP of 0.16, 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 is sourced from PubChem (CID 1053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).