disodium [(3S)-3-hydroxy-5-[5-(13C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)-1,3-diazinan-1-yl](2,3,4,5-13C4)oxolan-2-yl](13C)methyl phosphate

• ChemBase ID: 135891
• Molecular Formular: C10H15N2Na2O8P
• Molecular Mass: 380.10136718
• Monoisotopic Mass: 380.06375881
• SMILES: [13CH3][13CH]1[13CH2][15N]([13C](=O)[15NH][13C]1=O)[13CH]1[13CH2][13C@@H]([13CH](O1)[13CH2]OP(=O)([O-])[O-])O.[Na+].[Na+]
• Canonical SMILES: O[13C@H]1[13CH2][13CH](O[13CH]1[13CH2]OP(=O)([O-])[O-])[15N]1[13CH2][13CH]([13CH3])[13C](=O)[15NH][13C]1=O.[Na+].[Na+]
• InChI: InChI=1S/C10H17N2O8P.2Na/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18;;/h5-8,13H,2-4H2,1H3,(H,11,14,15)(H2,16,17,18);;/q;2*+1/p-2/t5?,6-,7?,8?;;/m0../s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1
• InChIKey: YRWJJFJIKVFUJJ-ZBNYASLRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(3S)-3-hydroxy-5-[5-(^1^3C)methyl-2,4-dioxo(2,4,5,6-^1^3C₄,1,3-^1^5N₂)-1,3-diazinan-1-yl](2,3,4,5-^1^3C₄)oxolan-2-yl](^1^3C)methyl phosphate
• IUPAC Traditional name: disodium [(3S)-3-hydroxy-5-[5-(^1^3C)methyl-2,4-dioxo(2,4,5,6-^1^3C₄,1,3-^1^5N₂)-1,3-diazinan-1-yl](2,3,4,5-^1^3C₄)oxolan-2-yl](^1^3C)methyl phosphate
• Synonyms: TMP-13C10,15N2; Thymidine-13C10, 15N2 5′-monophosphate sodium salt; 胸腺嘧啶核苷-13C10, 15N2 5′-单磷酸 钠盐

Database IDs

• PubChem SID: 162230162
• PubChem CID: 71309466

CALCULATED PROPERTIES

• Acid pKa: 1.2327993
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.8934486
• LogD (pH = 7.4): -4.9765534
• Log P: -1.4531006
• Molar Refractivity: 64.0351 cm^3
• Polarizability: 26.586407 Å^3
• Polar Surface Area: 151.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90% (CP)
• Isotopic Purity: 98 atom % 15N; 98% 13C
• Mol. Weight: mol wt 333.88 by atom % calculation (as the free acid)
• Empirical Formula (Hill Notation): 13C10H1515N2O8P · xNa+

DETAILS

Sigma Aldrich - 648590

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.