1.0
2020-04-20 17:27:33 UTC
2020-04-21 18:02:17 UTC
FDB112174
Riboflavin reduced
C15H16N4O6
348.3107
348.106984264
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-3H-benzo[g]pteridine-2,4-dione
OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12
InChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1
ATANIONNQLTUND-CKYFFXLPSA-N
belongs to the class of organic compounds known as alloxazines and isoalloxazines. These are organic compounds comprising the (iso)alloxazine structure (Benzo[g]pteridine-2,4-dione).
Alloxazines and isoalloxazines
Organic compounds
Organoheterocyclic compounds
Pteridines and derivatives
Alloxazines and isoalloxazines
Aromatic heteropolycyclic compounds
Azacyclic compounds
Benzenoids
Heteroaromatic compounds
Hydrocarbon derivatives
Lactams
Organic oxides
Organonitrogen compounds
Organopnictogen compounds
Polyols
Primary alcohols
Pyrazines
Pyrimidones
Quinoxalines
Secondary alcohols
Vinylogous amides
Alcohol
Aromatic heteropolycyclic compound
Azacycle
Benzenoid
Diazanaphthalene
Heteroaromatic compound
Hydrocarbon derivative
Isoalloxazine
Lactam
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Polyol
Primary alcohol
Pyrazine
Pyrimidine
Pyrimidone
Quinoxaline
Secondary alcohol
Vinylogous amide
logp
-1.64
logs
-2.86
solubility
4.76e-01 g/l
logp
-1.9
pka_strongest_acidic
5.97
pka_strongest_basic
-3
iupac
10-[(2R,3R,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
average_mass
348.3107
mono_mass
348.106984264
smiles
OC[C@@H](O)[C@H](O)[C@H](O)CN1C2=CC=CC=C2N=C2C(=O)NC(=O)N=C12
formula
C15H16N4O6
inchi
InChI=1S/C15H16N4O6/c20-6-10(22)12(23)9(21)5-19-8-4-2-1-3-7(8)16-11-13(19)17-15(25)18-14(11)24/h1-4,9-10,12,20-23H,5-6H2,(H,18,24,25)/t9-,10-,12-/m1/s1
inchikey
ATANIONNQLTUND-CKYFFXLPSA-N
polar_surface_area
155.05
refractivity
86.19
polarizability
33.24
rotatable_bond_count
5
acceptor_count
9
donor_count
5
physiological_charge
-1
formal_charge
0
Specdb::CMs
11922
Specdb::CMs
38126
Specdb::CMs
149200
Specdb::CMs
149201
Specdb::CMs
149203
Specdb::CMs
169852
Specdb::CMs
279715
Specdb::NmrOneD
336658
Specdb::NmrOneD
336659
Specdb::NmrOneD
336660
Specdb::NmrOneD
336661
Specdb::NmrOneD
336662
Specdb::NmrOneD
336663
Specdb::NmrOneD
336664
Specdb::NmrOneD
336665
Specdb::NmrOneD
336666
Specdb::NmrOneD
336667
Specdb::NmrOneD
336668
Specdb::NmrOneD
336669
Specdb::NmrOneD
336670
Specdb::NmrOneD
336671
Specdb::NmrOneD
336672
Specdb::NmrOneD
336673
Specdb::NmrOneD
336674
Specdb::NmrOneD
336675
Specdb::NmrOneD
336676
Specdb::NmrOneD
336677
Specdb::MsMs
292255
Specdb::MsMs
292256
Specdb::MsMs
292257
Specdb::MsMs
332407
Specdb::MsMs
332408
Specdb::MsMs
332409
Specdb::MsMs
3048857
Specdb::MsMs
3048858
Specdb::MsMs
3048859
Specdb::MsMs
3118603
Specdb::MsMs
3118604
Specdb::MsMs
3118605
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823