1-[diamino(2,4,6-13C3)-1,3,5-triazin-2-yl](13C)guanidine

• ChemBase ID: 169811
• Molecular Formular: C4H8N8
• Molecular Mass: 172.13053935
• Monoisotopic Mass: 172.10061165
• SMILES: [13c]1(n[13c](n[13c](n1)N[13C](=N)N)N)N
• Canonical SMILES: N[13C](=N)N[13c]1n[13c](N)n[13c](n1)N
• InChI: InChI=1S/C4H8N8/c5-1(6)9-4-11-2(7)10-3(8)12-4/h(H8,5,6,7,8,9,10,11,12)/i1+1,2+1,3+1,4+1
• InChIKey: QLVPICNVQBBOQP-JCDJMFQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[diamino(2,4,6-^1^3C₃)-1,3,5-triazin-2-yl](^1^3C)guanidine
• IUPAC Traditional name: 1-[diamino(2,4,6-^1^3C₃)-1,3,5-triazin-2-yl](^1^3C)guanidine
• Synonyms: N-(4-amino-3,6-dihydro-6-imino-1,3,5-triazin-2-yl)guanidine-13C4; (4,6-diamino-1,3,5-triazin-2-yl)guanidine-13C4; (4,6-Diamino-s-triazin-2-yl)guanidine-13C4; (Aminoiminomethyl)-1,3,5-triazine-2,4,6-triamine-13C4; Monoguanylmelamine-13C4; Guanylmelamine-13C4

Database IDs

• PubChem SID: 162263943
• PubChem CID: 71317178

CALCULATED PROPERTIES

• Acid pKa: 15.736282
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.1390321
• LogD (pH = 7.4): -1.2782313
• Log P: -0.7917688
• Molar Refractivity: 57.8942 cm^3
• Polarizability: 14.922786 Å^3
• Polar Surface Area: 152.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G844252

A labelled guanidino compound with with antitumor activity; neoplasm inhibitor.

REFERENCES

• Tomomatsu, H. et al.: Acta Med. Univ. Kagosh., 17, 99 (1975)