6-Aza-2-thiothymine - CAS 615-76-9
Catalog:
BB054192
Product Name:
6-Aza-2-thiothymine
CAS:
615-76-9
Synonyms:
2-Thio-6-azathymine; 6-Azathiothymine; 6-Methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one; 3-mercapto-6-methyl-1,2,4-triazin-5(4H)-one; 6-Methyl-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one; 1,2,4-Triazin-5(2H)-one, 3,4-dihydro-6-methyl-3-thioxo-; NSC 1609; NSC 38618; 3-Mercapto-6-methyl-as-triazin-5-ol; NSC 102906; 3,4-Dihydro-6-methyl-3-thioxo-1,2,4-triazin-5(2H)-one; 6-Methyl-3-thio-as-triazine-3,5(2H,4H)-dione
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BB054192
25 g
$199
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IUPAC Name: 6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
Description: 6-Aza-2-thiothymine, a nucleoside analog widely utilized in cancer research, is profoundly effective in inhibiting thymidylate synthase; hence, it's active against several cancer cell lines. Furthermore, the compound's promising potential as a radiosensitizer renders it an excellent option for the management of solid tumors. This ground-breaking analog with unparalleled efficacy and versatility is a definitive focal point of modern-day cancer research.
Molecular Weight: 143.17
Molecular Formula: C4H5N3OS
Canonical SMILES: CC1=NNC(=S)NC1=O
InChI: InChI=1S/C4H5N3OS/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
InChI Key: NKOPQOSBROLOFP-UHFFFAOYSA-N
Boiling Point: 417.63°C (Predicted)
Melting Point: 218-221°C
Density: 1.6±0.1 g/cm3
Solubility: Soluble in Water (Partly), Formic Acid (5%)
Appearance: Solid
Storage: Store at RT
GHS Hazard Statement: H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]; H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement: P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word: Warning
Complexity: 198
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 143.01533297
Formal Charge: 0
Heavy Atom Count: 9
Hydrogen Bond Acceptor Count: 3
Hydrogen Bond Donor Count: 2
Isotope Atom Count: 0
Monoisotopic Mass: 143.01533297
Rotatable Bond Count: 0
Topological Polar Surface Area: 85.6
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: -0.3
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