disodium 5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 103258
• Molecular Formular: C27H31N9Na2O15P2
• Molecular Mass: 829.513402
• Monoisotopic Mass: 829.12102316
• SMILES: [Na+].[Na+].Cc1cc2c(cc1C)n(CC(O)C(O)C(O)COP(=O)([O-])OP(=O)([O-])OCC1OC(C(O)C1O)n1cnc3c1ncnc3N)c1nc(=O)[nH]c(=O)c1n2
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(CC(C(C(COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1cnc3c1ncnc3N)[O-])[O-])O)O)O)c1c(n2)cc(c(c1)C)C.[Na+].[Na+]
• InChI: InChI=1S/C27H33N9O15P2.2Na/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36;;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);;/q;2*+1/p-2
• InChIKey: XLRHXNIVIZZOON-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl ({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: dipotassium 5-{7,8-dimethyl-2,4-dioxo-3H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl {[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate
• Synonyms: FAD disodium salt; Riboflavin 5'-adenosine diphosphate disodium salt; FLAVIN ADENINE DINUCLEOTIDE; FAD; FLAVIN ADENINE DINUCLEOTIDE DISODIUM SALT

Database IDs

• CAS Number: 146-14-5
• EC Number: 205-663-1
• PubChem SID: 162090568
• PubChem CID: 15107170

CALCULATED PROPERTIES

• Acid pKa: 1.8574697
• H Acceptors: 19
• H Donor: 7
• LogD (pH = 5.5): -7.100734
• LogD (pH = 7.4): -7.9569144
• Log P: -5.297286
• Molar Refractivity: 175.1874 cm^3
• Polarizability: 67.83721 Å^3
• Polar Surface Area: 362.08 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: AU7470000

Product Information

• Purity: 95-99%

DETAILS

MP Biomedicals - 02151127

Disodium Salt
Purity: 95-99%
The prosthetic group of certain oxidases.

MP Biomedicals - 02194664

Cell Culture Reagent
Disodium Salt
Purity: 95-99%
The prosthetic group of certain oxidases.