N-[6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro(2,4,5,6-13C4,1,3-15N2)pyrimidin-5-yl]acetamide

• ChemBase ID: 141763
• Molecular Formular: C7H10N4O3
• Molecular Mass: 205.13014605
• Monoisotopic Mass: 205.07981423
• SMILES: CC(=O)N[13c]1[13c]([15nH][13c](=O)[15n]([13c]1=O)C)[15NH2]
• Canonical SMILES: CC(=O)N[13c]1[13c]([15NH2])[15nH][13c](=O)[15n]([13c]1=O)C
• InChI: InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)/i4+1,5+1,6+1,7+1,8+1,10+1,11+1
• InChIKey: POQOTWQIYYNXAT-TUCXKDRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-amino-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro(2,4,5,6-^1^3C₄,1,3-^1^5N₂)pyrimidin-5-yl]acetamide
• IUPAC Traditional name: N-[4-amino-1-methyl-2,6-dioxo(2,4,5,6-^1^3C₄,1,3-^1^5N₂)-3H-pyrimidin-5-yl]acetamide
• Synonyms: N-(4-Amino-1,2,3,6-tetrahydro-1-methyl-2,6-dioxo-5-pyrimidinyl)acetimide-(ring-13C4,15N2, amino-15N); AAMU-(ring-13C4,15N2, amino-15N); 5-Acetylamino-6-amino-3-methyluracil-(ring-13C4,15N2, amino-15N); AAMU-13C4,15N3（环-13C4，15N2，氨基-15N）; N-(4-氨基-1,2,3,6-四氢-1-甲基-2,6-二氧-5-嘧啶基)乙酰亚胺-13C4,15N3（环-13C4，15N2，氨基-15N）; 5-乙酰氨基-6-氨基-3-甲基尿嘧啶-环-13C4,15N2, 氨基-15N

Database IDs

• MDL Number: MFCD11656111
• PubChem SID: 162235997
• PubChem CID: 53442216

CALCULATED PROPERTIES

• Acid pKa: 9.756466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.198156
• LogD (pH = 7.4): -2.1998603
• Log P: -2.197973
• Molar Refractivity: 56.8707 cm^3
• Polarizability: 17.607262 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 305 °C
• Mass Shift: M+7

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 205.03 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C3H1015N3NO3

DETAILS

Sigma Aldrich - 705578

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.