sodium 10-[5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione dihydrate

• ChemBase ID: 295328
• Molecular Formular: C17H24N4NaO11P
• Molecular Mass: 514.356191
• Monoisotopic Mass: 514.10768852
• SMILES: Cc1cc2c(cc1C)n(c1nc(=O)[nH]c(=O)c1n2)CC(C(C(COP(=O)(O)[O-])O)O)O.O.O.[Na+]
• Canonical SMILES: O=c1[nH]c(=O)c2c(n1)n(CC(C(C(COP(=O)(O)[O-])O)O)O)c1c(n2)cc(c(c1)C)C.O.O.[Na+]
• InChI: InChI=1S/C17H21N4O9P.Na.2H2O/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;;;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);;2*1H2/q;+1;;/p-1
• InChIKey: LQVGUKOCMOKKJU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 10-[5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione dihydrate
• IUPAC Traditional name: sodium 10-[5-(hydrogen phosphonatooxy)-2,3,4-trihydroxypentyl]-7,8-dimethyl-3H-benzo[g]pteridine-2,4-dione dihydrate
• Synonyms: FMN-Na; Riboflavin-5'-phosphate sodium salt dihydrate; 核黄素-5'-磷酸钠二水合物

Database IDs

• CAS Number: 6184-17-4
• EC Number: 204-988-6
• MDL Number: MFCD00150993
• Beilstein Number: 4106529
• Merck Index: 148201
• PubChem SID: 180680859
• PubChem CID: 53442198

CALCULATED PROPERTIES

• Acid pKa: 1.5655322
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -3.4562092
• LogD (pH = 7.4): -4.8923903
• Log P: -1.1982645
• Molar Refractivity: 106.0196 cm^3
• Polarizability: 39.881233 Å^3
• Polar Surface Area: 204.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 是