CAS 2140-73-0 1-Methylinosine (HCID 65095)

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Basic information

CAS: 2140-73-0
Standard SMILES: Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O
InChIKey: WJNGQIYEQLPJMN-IOSLPCCCSA-N
Molecular formula: C11H14N4O5
Average molar mass: 282.25 g/mol
Monoisotopic mass: 282.09641955

Overview

1-methylinosine is inosine carrying a methyl substituent at position 1 on the hypoxanthine ring. It has a role as a metabolite. It is functionally related to an inosine.

Names & identifiers

Preferred name: 1-Methylinosine
IUPAC: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
English name: 1-MethylInosine
Molecular formula: C11H14N4O5
Molecular weight: 282.25

Names & synonyms

1-Methylinosine2140-73-0N1-MethylinosineC6JR3HAB96CHEBI:19065DTXSID901756709-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1-methyl-6,9-dihydro-1H-purin-6-oneRefChem:76398DTXCID70981611-methyl-inosineinosine, 1-methyl

Show more names

C11H14N4O5WJNGQIYEQLPJMN-LEIICMHDSA-NRNA-modified nucleoside m1I1-Methylinosine, 10 mM in DMSO4-amino-1-[(2R,3R,4S,5R)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

Inosine, 1-methyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-onem(1)iUNII-C6JR3HAB96SCHEMBL19359092MFCD00056010PD1020029-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1-methyl-1,9-dihydro-6H-purin-6-one

Database identifiers

CAS

Properties

Computed structural properties

XLogP: -1.1
Topological polar surface area: 120 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 20
Formal charge: 0
Complexity: 433

Experimental & physicochemical properties

Physical DescriptionSolid

Physicochemical properties

Melting point: 211 · 211-212 °C
Boiling point: 695.3 · 695.3±65.0 °C(Predicted)
Density: 1.88 · 1.88±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: 20.83 mg/mL · DMSO : 20.83 mg/mL (73.80 mM; Need ultrasonic)
form: A solid
pka: 13.22 · 13.22±0.70(Predicted)
color: White to off-white
λmax: 249 · 249 (pH 6)
InChI: InChI=1/C11H16N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h4-5,7-8,11,16-19H,2-3H2,1H3/t5-,7-,8-,11-/s3
InChIKey: QCTGLUIBIHRABQ-ABFAXUGDNA-N
SMILES: OC[C@H]1O[C@@H](N2C3C(=C(N(C)CN=3)O)N=C2)[C@H](O)[C@@H]1O |&1:2,4,16,18,r|

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Uses1-Methyl-Inosine is a modified nucleoside which is present in higher concentrations in the urinary excretion of patients afflicted with breast cancer. It acts a a biomarker for diagnosis of the disease.

Suppliers58 total

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上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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