8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione

• ChemBase ID: 104049
• Molecular Formular: C19H24N4O6
• Molecular Mass: 404.41706
• Monoisotopic Mass: 404.16958451
• SMILES: CN(C)c1cc2c(cc1C)cc1c(=O)[nH]c(=O)nc1n2C[C@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@H](Cn1c2cc(N(C)C)c(cc2cc2c1nc(=O)[nH]c2=O)C)O)O)O
• InChI: InChI=1S/C19H24N4O6/c1-9-4-10-5-11-17(20-19(29)21-18(11)28)23(13(10)6-12(9)22(2)3)7-14(25)16(27)15(26)8-24/h4-6,14-16,24-27H,7-8H2,1-3H3,(H,21,28,29)/t14-,15+,16-/m0/s1
• InChIKey: NBVTXZSNULQRFW-XHSDSOJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-pyrimido[4,5-b]quinoline-2,4-dione
• IUPAC Traditional name: 8-(dimethylamino)-7-methyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3H-pyrimido[4,5-b]quinoline-2,4-dione
• Synonyms: 8-Demethyl-8-(dimethylamino)-riboflavin; Roseoflavine; ROSEOFLAVIN

Database IDs

• CAS Number: 51093-55-1
• PubChem SID: 162090995
• PubChem CID: 2063313

CALCULATED PROPERTIES

• Acid pKa: 7.297073
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.3870597
• LogD (pH = 7.4): -1.6766037
• Log P: -1.3260818
• Molar Refractivity: 106.259796 cm^3
• Polarizability: 39.456806 Å^3
• Polar Surface Area: 145.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light
• RTECS: VJ1300000

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154252

Purity ≥98%