7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2,4,4a,10a-13C4,1,3-15N2)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione

• ChemBase ID: 142874
• Molecular Formular: C17H20N4O6
• Molecular Mass: 382.32133715
• Monoisotopic Mass: 382.14577352
• SMILES: Cc1cc2c(cc1C)n([13c]1[15n][13c](=O)[15nH][13c](=O)[13c]1n2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2n[13c]2[13c]1[15n][13c](=O)[15nH][13c]2=O)C)O)O)O
• InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1/i13+1,15+1,16+1,17+1,19+1,20+1
• InChIKey: AUNGANRZJHBGPY-HAIGJTSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2,4,4a,10a-^1^3C₄,1,3-^1^5N₂)-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
• IUPAC Traditional name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl](2,4,4a,10a-^1^3C₄,1,3-^1^5N₂)-3H-benzo[g]pteridine-2,4-dione
• Synonyms: Riboflavin-dioxopyrimidine-13C4,15N2; (-)-Riboflavin-13C4,15N2 (dioxopyrimidine-13C4,15N2); Lactoflavin-13C4,15N2 (dioxopyrimidine-13C4,15N2); Vitamin B2 (dioxopyrimidine-13C4,15N2); Vitamin G (dioxopyrimidine-13C4,15N2); (-)-核黄素-13C4,15N2（二氧嘧啶-13C4,15N2）; 核黄素-13C4,15N2（二氧嘧啶-13C4,15N2）; 维生素 B2（二氧嘧啶-13C4,15N2）; 维生素 G（二氧嘧啶-13C4,15N2）; 核黄素-二氧嘧啶-13C4,15N2

Database IDs

• MDL Number: MFCD11656672
• PubChem SID: 162237100
• PubChem CID: 71310809

CALCULATED PROPERTIES

• Acid pKa: 6.9699397
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.9308543
• LogD (pH = 7.4): -1.4706613
• Log P: -0.91654027
• Molar Refractivity: 96.2684 cm^3
• Polarizability: 35.49111 Å^3
• Polar Surface Area: 155.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 °C (dec.)(lit.)
• Mass Shift: M+6

Safety Information

• German water hazard class: 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 382.26 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C13H2015N2N2O6

DETAILS

Sigma Aldrich - 705292

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.