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

C8H12N2O5P- — CID 25246271

IUPAC[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C[NH3+])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)/p-1
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-M
MW247.17 g/mol
LogP-1.82
Rot. Bonds4

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

[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate (PubChem CID 25246271) has the molecular formula C8H12N2O5P- and a molecular weight of 247.17 g/mol. Its IUPAC name is [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate.

Molecular Properties

Compound Name[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate
PubChem CID25246271
Molecular FormulaC8H12N2O5P-
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(C[NH3+])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)/p-1
InChIKeyZMJGSOSNSPKHNH-UHFFFAOYSA-M
XLogP-1.82
TPSA133.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate?
The IUPAC name of [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate (CID 25246271) is [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate.
What is the SMILES notation for [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate?
The canonical SMILES for [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate is Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1O.
What is the InChIKey of [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate?
The InChIKey is ZMJGSOSNSPKHNH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate?
[4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate has a molecular weight of 247.17 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azaniumylmethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl phosphate is sourced from PubChem (CID 25246271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).