5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C22H20N7O3+ — CID 166760217

IUPAC5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4cocn4)nc3c2-c2cc(C)nc(CO)c2)c([2H])c1[2H]
InChIInChI=1S/C22H19N7O3/c1-13-7-15(8-16(10-30)25-13)18-19(14-5-3-2-4-6-14)26-21(23)29-20(18)27-28(22(29)31)9-17-11-32-12-24-17/h2-8,11-12,30H,9-10H2,1H3,(H2,23,26)/p+1/i2D,3D,4D,5D,6D
InChIKeyYXCLPEIJGUEPJK-VIQYUKPQSA-O
MW435.48 g/mol
LogP1.46
Rot. Bonds5

About 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760217) has the molecular formula C22H20N7O3+ and a molecular weight of 435.48 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760217
Molecular FormulaC22H20N7O3+
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4cocn4)nc3c2-c2cc(C)nc(CO)c2)c([2H])c1[2H]
InChIInChI=1S/C22H19N7O3/c1-13-7-15(8-16(10-30)25-13)18-19(14-5-3-2-4-6-14)26-21(23)29-20(18)27-28(22(29)31)9-17-11-32-12-24-17/h2-8,11-12,30H,9-10H2,1H3,(H2,23,26)/p+1/i2D,3D,4D,5D,6D
InChIKeyYXCLPEIJGUEPJK-VIQYUKPQSA-O
XLogP1.46
TPSA138.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760217) is 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is [2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4cocn4)nc3c2-c2cc(C)nc(CO)c2)c([2H])c1[2H].
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is YXCLPEIJGUEPJK-VIQYUKPQSA-O. The full InChI is InChI=1S/C22H19N7O3/c1-13-7-15(8-16(10-30)25-13)18-19(14-5-3-2-4-6-14)26-21(23)29-20(18)27-28(22(29)31)9-17-11-32-12-24-17/h2-8,11-12,30H,9-10H2,1H3,(H2,23,26)/p+1/i2D,3D,4D,5D,6D.
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 435.48 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-(1,3-oxazol-4-ylmethyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).