ChemFOnt: Showing chemical card for 5'-Hydroxymethyl meloxicam (CFc000041210)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:06 UTC

Chemfont ID

CFc000041210

Molecule Identification

Common Name

5'-Hydroxymethyl meloxicam

Definition

640

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Thioguanosine-5'- O- triphosphoric acid	HMDB

Chemical Formula

C₁₄H₁₃N₃O₅S₂

Average Molecular Weight

367.4

Monoisotopic Molecular Weight

367.029661921

IUPAC Name

4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-2H-1λ⁶,2-benzothiazine-3-carboximidic acid

Traditional Name

4-hydroxy-N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-2-methyl-1,1-dioxo-1λ⁶,2-benzothiazine-3-carboximidic acid

CAS Registry Number

130262-92-9

SMILES

CN1C(C(O)=NC2=NC=C(CO)S2)=C(O)C2=CC=CC=C2S1(=O)=O

InChI Identifier

InChI=1S/C14H13N3O5S2/c1-17-11(13(20)16-14-15-6-8(7-18)23-14)12(19)9-4-2-3-5-10(9)24(17,21)22/h2-6,18-19H,7H2,1H3,(H,15,16,20)

InChI Key

LOOSAJMIEADILV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Not Available

Direct Parent

Benzothiazines

Alternative Parents

Substituents

Benzothiazine
2,5-disubstituted 1,3-thiazole
Ortho-thiazine
Organosulfonic acid amide
Benzenoid
Azole
Organic sulfonic acid or derivatives
Heteroaromatic compound
Organosulfonic acid or derivatives
Thiazole
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060780)

Organ

Kidney (HMDB: HMDB0060780)
Liver (HMDB: HMDB0060780)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060780)

Cellular substructure

Cytoplasm (HMDB: HMDB0060780)

Source

Endogenous

Endogenous (HMDB: HMDB0060780)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	0.96	ALOGPS
logP	1.05	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	0.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	35.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21896764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769948

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5'-Hydroxymethyl meloxicam (CFc000041210)

MOL for CFc000041210 (5'-Hydroxymethyl meloxicam)

3D MOL for CFc000041210 (5'-Hydroxymethyl meloxicam)

3D SDF for CFc000041210 (5'-Hydroxymethyl meloxicam)

3D-SDF for CFc000041210 (5'-Hydroxymethyl meloxicam)

PDB for CFc000041210 (5'-Hydroxymethyl meloxicam)

3D PDB for CFc000041210 (5'-Hydroxymethyl meloxicam)

SMILES for CFc000041210 (5'-Hydroxymethyl meloxicam)

INCHI for CFc000041210 (5'-Hydroxymethyl meloxicam)

Structure for CFc000041210 (5'-Hydroxymethyl meloxicam)

3D Structure for CFc000041210 (5'-Hydroxymethyl meloxicam)