[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium

C8H12N2O5P+ — CID 135566655

IUPAC[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
SMILESCc1ncc(COP(=O)(O)O)c(C=[NH2+])c1O
InChIInChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/p+1
InChIKeyCLOXDHRIVOURLQ-UHFFFAOYSA-O
MW247.17 g/mol
LogP-1.12
Rot. Bonds4

About [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium

[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium (PubChem CID 135566655) has the molecular formula C8H12N2O5P+ and a molecular weight of 247.17 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
PubChem CID135566655
Molecular FormulaC8H12N2O5P+
Molecular Weight247.17 g/mol
Exact Mass247.05
IUPAC Name[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
SMILESCc1ncc(COP(=O)(O)O)c(C=[NH2+])c1O
InChIInChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/p+1
InChIKeyCLOXDHRIVOURLQ-UHFFFAOYSA-O
XLogP-1.12
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium?
The IUPAC name of [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium (CID 135566655) is [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium.
What is the SMILES notation for [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium?
The canonical SMILES for [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium is Cc1ncc(COP(=O)(O)O)c(C=[NH2+])c1O.
What is the InChIKey of [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium?
The InChIKey is CLOXDHRIVOURLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/p+1.
What are the key properties of [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium?
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium has a molecular weight of 247.17 g/mol, XLogP of -1.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium is sourced from PubChem (CID 135566655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).