chempirical

Riboflavin

C17H20N4O6CAS 83-88-5376.37 g/mol

Open in Covalent MOL file
NOHNONNOHOHHOHO
AlcoholPhenol

Properties

Molecular formula
C17H20N4O6
Molar mass
376.37 g/mol
Exact mass
376.1383 Da
Melting point
278–279 °C (decomposes)
pKa
10.2
Water solubility
100 mg/L (25 °C)
logP
-1.31Crippen estimate
Polar surface area
161.8 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
5
Stereocentres
S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 124 ECHA notifiers. Aggregated from 124 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
83-88-5
SMILES
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
InChIKey
AUNGANRZJHBGPY-SCRDCRAPSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

42 names · show all
  • Riboflavine
  • Benzo[g]pteridine, riboflavin deriv.
  • Beflavine
  • Flaxain
  • Hyre
  • Lactoflavin
  • Lactoflavine
  • Ribipca
  • Riboderm
  • Vitamin B2
  • Vitamin G
  • Flavaxin
  • 6,7-Dimethyl-9-D-ribitylisoalloxazine
  • Benzo[g]pteridine-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)-
  • Ribosyn
  • Vitaflavine
  • Ribotone
  • Ribovel
  • Beflavin
  • Ribocrisina
  • Vitasan B2
  • Lactobene
  • Flavin BB
  • Russupteridine yellow III
  • 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-D-ribitol
  • 6,7-Dimethyl-9-ribitylisoalloxazine
  • E 101
  • C.I. Food yellow 15
  • Food yellow 15
  • (-)-Riboflavin
  • C.I. 50900
  • E 101 (Dye)
  • San yellow B
  • NSC 33298
  • NCI 0033298
  • D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-
  • 7,8-Dimethyl-10-ribitylisoalloxazine
  • Ricrolin
  • Riboflavin E101
  • Riboflavin FP
  • Riboflavin F
  • 7,8-Dimethyl-10-(1,2,3,4,5-pentahydroxypentyl)benzo[g]pteridine-2,4-dione

Work with Riboflavin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Riboflavin sodium phosphate130-40-566 % similar FAD146-14-551 % similar Flavin adenine dinucleotide sodium salt84366-81-449 % similar Clevudine163252-36-632 % similar 5-Methyluridine1463-10-132 % similar Telbivudine3424-98-432 % similar Thymidine50-89-532 % similar 1-Beta-D-Arabinofuranosyl-5-methyl-2,4(1H,3H)-pyrimidinedione605-23-232 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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