tris(2H4)aziridin-1-yl-λ5-phosphanethione

• ChemBase ID: 179000
• Molecular Formular: C6H12N3PS
• Molecular Mass: 189.218341
• Monoisotopic Mass: 189.04895503
• SMILES: S=P(N1CC1)(N1CC1)N1CC1
• Canonical SMILES: S=P(N1CC1)(N1CC1)N1CC1
• InChI: InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
• InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(^2H₄)aziridin-1-yl-λ^5-phosphanethione
• IUPAC Traditional name: tris(^2H₄)aziridin-1-yl-λ^5-phosphanethione
• Synonyms: 1,1’,1’’-Phosphinothioylidynetrisaziridine-d12; Tris(1-aziridinyl)phosphine-d12 Sulfide; AI 3-24916-d12; CBC 806495-d12; Girostan-d12; N,N’,N’’-Triethylenethiophosphoramide-d12; Oncotepa-d12; Oncothio-tepa-d12; Oncotiotepa-d12; Phosphorothioic Acid Triethylenetriamide-d12; Tespamin-d12; Tespamine-d12; Tris(aziridinyl)phosphine-thioxide-d12; Thio-TEPA-d12; Triethylenethiophosphoramide-d12

Database IDs

• PubChem SID: 164234910
• PubChem CID: 71752729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0273812
• LogD (pH = 7.4): -1.0273805
• Log P: -1.0273805
• Molar Refractivity: 50.7222 cm^3
• Polarizability: 20.821974 Å^3
• Polar Surface Area: 9.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 47-49°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T776652

Labelled Triethylenethiophosphoramide. This substance is listed as a known human carcinogen. It is useful for the treatment of cancers, especially cancers resistant to chemotherapy. Antineoplastic.

REFERENCES

• Kyriakou, C., et al.: J. Clin. Oncol., 27, 3262 (2009)