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(-)-Riboflavin
CAS: 83-88-5 | C17H20N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83-88-5
Molecular Formula:
C17H20N4O6
Molecular Weight:
376.36900000000014 g/mol
Names and Synonyms:
(-)-Riboflavin
C.I. 50900
E 101 (dye)
Riboflavin
Riboflavin
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
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
Identifiers:
SMILES:
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 376.37 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)CO)C)C)C(=O)N1 | Legacy Database | |
| cas-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 | Legacy Database | |
| cas-inchi-key | InChIKey=AUNGANRZJHBGPY-SCRDCRAPSA-N | Legacy Database | |
| cas-melting-point | 278-279 °C (decomp) | Legacy Database | |
| cas-name | Riboflavin | Legacy Database | |
| LogP | -1.3112600000000005 | RDKit | |
| Molecular | Molecular Weight | 376.36900000000014 g/mol | RDKit |
| Exact | Exact Molecular Weight | 376.13828435999994 g/mol | RDKit |
| Heavy | Heavy Atom Count | 27 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit | |
| Rotatable | Rotatable Bonds | 5 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 161.82 Ų | RDKit |
| Molar | Molar Refractivity | 94.46 | RDKit |
