calcium (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-13C5)pentanedioate

• ChemBase ID: 135640
• Molecular Formular: C19H17CaN7O6
• Molecular Mass: 484.42285419
• Monoisotopic Mass: 484.10339647
• SMILES: c1cc(ccc1C(=O)N[13C@@H]([13CH2][13CH2][13C](=O)[O-])[13C](=O)[O-])NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
• Canonical SMILES: [O-][13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)[O-])NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)[nH]c(n2)N.[Ca+2]
• InChI: InChI=1S/C19H19N7O6.Ca/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;+2/p-2/t12-;/m0./s1/i5+1,6+1,12+1,13+1,18+1
• InChIKey: KRPUUUJWTZKSOK-UEWWCEIMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2S)-2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-^1^3C₅)pentanedioate
• IUPAC Traditional name: calcium (2S)-2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido](1,2,3,4,5-^1^3C₅)pentanedioate
• Synonyms: Calcium folinate-(glutamyl-13C5); Folinic acid-13C5 (glutamyl-13C5) 钙盐 水合物; 亚叶酸钙-谷氨酰基-13C5

Database IDs

• PubChem SID: 162229913
• PubChem CID: 71309351

CALCULATED PROPERTIES

• Acid pKa: 3.37532
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -4.4567833
• LogD (pH = 7.4): -7.4446125
• Log P: -1.2033796
• Molar Refractivity: 133.1188 cm^3
• Polarizability: 40.040623 Å^3
• Polar Surface Area: 214.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 516.42 by atom % calculation ((Anh))
• Empirical Formula (Hill Notation): 13C5C15H21CaN7O7 · xH2O

DETAILS

Sigma Aldrich - 665991

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.