• Chemical structure of N1-Methylthymine, CAS 4160-72-9, ≥95% — N1-methylated thymine derivative used in nucleobase chemistry and as a precursor for selective N3-functionalisation of the pyrimidine-2,4-dione ring. Supplied by NorrChemica with DDP shipping. CoA and SDS provided.provided.
  • 1H NMR of 1-Methylthymine, CAS 4160-72-9, batch NOR4160729-25-2, recorded in DMSO-d6 on a Bruker Avance 600 MHz spectrometer. Spectrum shows N3-H broad singlet near 11.0 ppm, pyrimidine C6-H singlet near 7.5 ppm, N1-methyl singlet near 3.3 ppm, and C5-methyl singlet near 1.8 ppm — consistent with N1-methyl, N3-H thymine. Supplied by NorrChemica with CoA and SDS.
  • 13C NMR of 1-Methylthymine, CAS 4160-72-9, batch NOR4160729-25-2, recorded in DMSO-d6 on a Bruker Avance 600 MHz spectrometer (150.81 MHz 13C). Spectrum shows two carbonyl signals at 164.4 and 151.2 ppm (C4 and C2 of the pyrimidinedione), pyrimidine C6 at 142.3 ppm, C5 at 108.1 ppm, N1-methyl at 34.9 ppm, and C5-methyl at 11.8 ppm — consistent with N1-methyl, N3-H thymine. Supplied by NorrChemica with CoA and SDS.
  • gHSQC 2D spectrum of 1-Methylthymine, CAS 4160-72-9, batch NOR4160729-25-2, recorded in DMSO-d6 on a Bruker Avance 600 MHz spectrometer. One-bond 1H-13C correlations: pyrimidine C6-H cross-peak near δH 7.5 / δC 142, N1-methyl near δH 3.3 / δC 34.9, and C5-methyl near δH 1.8 / δC 11.8 — consistent with N1-methyl, N3-H thymine. Supplied by NorrChemica with CoA and SDS.
  • gHMBC 2D spectrum of 1-Methylthymine, CAS 4160-72-9, batch NOR4160729-25-2, recorded in DMSO-d6 on a Bruker Avance 600 MHz spectrometer. Long-range 1H-13C correlations from N1-methyl (δH 3.3) to C2 and C6 confirm N1-methyl attachment; correlations from C5-methyl (δH 1.8) to C4, C5, and C6 confirm the thymine ring; pyrimidine C6-H (δH 7.5) correlates to C2, C4, and C5-methyl, completing the ring assignment. Supplied by NorrChemica with CoA and SDS.
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NorrChemica™

N1-Methylthymine

CAS 4160-72-9 ≥95%

N1-Methylthymine | CAS 4160-72-9 | ≥95%

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Technical Specifications

CAS Number 4160-72-9
EC / EINECS Number 853-778-6
MDL Number MFCD00056055
SMILES CC1=CN(C(=O)NC1=O)C
InChI InChI=1S/C6H8N2O2/c1-4-3-8(2)6(10)7-5(4)9/h3H,1-2H3,(H,7,9,10)
InChIKey GKMIDMKPBOUSBQ-UHFFFAOYSA-N
PubChem CID 95961
Molecular Formula C6H8N2O2
Molecular Weight 140.14 g/mol
Melting Point 292-293 °C
Solubility Soluble in DMSO, poorly soluble in water
Purity ≥95%
Physical Form White to off-white solid
HS Code 2933.59
Shelf Life Retest period: 36 months from date of manufacture
Storage Conditions Store in a cool, dry place in a tightly sealed container

Product Description & Scientific Applications

Clean entry point to N3-functionalised thymine derivatives. N-functionalisation of thymine is regioselectivity-sensitive: the pyrimidine-2,4-dione ring carries two non-equivalent nitrogens (N1 and N3), so uncontrolled reactions give mixtures of N1-, N3-, and N1,N3-disubstituted products. In 1-methylthymine, N1 is permanently methylated, directing every subsequent N-functionalisation to N3 in a single step. This gives access to N3-substituted thymines — N3-alkyl, N3-aryl, N3-acyl, N3-glycosyl, and N3-PEG — including N1-Methyl-N3-Benzylthymine (also available from NorrChemica). It carries the same N1-methylpyrimidine motif used in modified-mRNA chemistry (N1-methylpseudouridine).

Complementary to N1-acetylthymine. Both 1-methylthymine and N1-acetylthymine (also available from NorrChemica) block N1, directing functionalisation to N3; the acetyl block is labile, the methyl permanent. This stability difference may serve dramatically different downstream applications.

Established reference compound for thymine base-pair, photophysics, and tautomer studies. 1-Methylthymine is a model base for Watson–Crick A–T pairing, tautomeric equilibria of the pyrimidine-2,4-dione ring, electronic and vibrational spectroscopy of nucleobases, and photophysics of damaged DNA bases. The N1-methyl group mimics the N1-glycoside of natural thymidine while removing sugar-derived complexity from spectroscopic and crystallographic measurements, making it a widely used thymidine surrogate in physical-organic and biophysical nucleic-acid research.

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  • Worldwide: 7–14 business days, selected locations.

Safety Information

Hazard Class None — not subject to transport regulations
Transport Category Not classified as dangerous goods for transport (ADR/IATA/IMDG)

Documentation

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