1.0
2011-09-21 01:37:51 UTC
2015-07-21 06:59:22 UTC
FDB028317
5-Taurinomethyl-2-thiouridine
5-taurinomethyl-2-thiouridine is a taurine-containing modified uridine which is present in human mitochondrial (mt) tRNA(Lys). (PMID: 15509579) [HMDB]
2-[[(1,2,3,4-tetrahydro-4-oxo-1-b-D-ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-Ethanesulfonic acid
2-[[(1,2,3,4-tetrahydro-4-oxo-1-beta-delta-ribofuranosyl-2-thioxo-5-pyrimidinyl)methyl]amino]-Ethanesulfonic acid
C12H19N3O8S2
397.425
397.061355979
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-3H-pyrimidin-5-yl}methyl)amino]ethanesulfonic acid
497258-54-5
OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S
InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1
XMIFBEZRFMTGRL-NHSUTOTLSA-N
belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.
Pyrimidine nucleosides
Organic compounds
Nucleosides, nucleotides, and analogues
Pyrimidine nucleosides
Aromatic heteromonocyclic compounds
2-Thiopyrimidines
Alkanesulfonic acids
Aralkylamines
Azacyclic compounds
Dialkylamines
Glycosylamines
Heteroaromatic compounds
Hydrocarbon derivatives
Hydropyrimidines
Lactams
Organic oxides
Organopnictogen compounds
Organosulfonic acids
Oxacyclic compounds
Pentoses
Primary alcohols
Pyrimidinethiones
Pyrimidones
Secondary alcohols
Sulfonyls
Tetrahydrofurans
Thioureas
Vinylogous amides
2-thiopyrimidine
Alcohol
Alkanesulfonic acid
Amine
Aralkylamine
Aromatic heteromonocyclic compound
Azacycle
Glycosyl compound
Heteroaromatic compound
Hydrocarbon derivative
Hydropyrimidine
Lactam
Monosaccharide
N-glycosyl compound
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organic sulfonic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organosulfonic acid
Organosulfonic acid or derivatives
Organosulfur compound
Oxacycle
Pentose monosaccharide
Primary alcohol
Pyrimidine
Pyrimidine nucleoside
Pyrimidinethione
Pyrimidone
Secondary alcohol
Secondary aliphatic amine
Secondary amine
Sulfonyl
Tetrahydrofuran
Thiopyrimidine
Thiourea
Vinylogous amide
Solid
logp
-1.92
logs
-1.92
solubility
4.83e+00 g/l
logp
-4.3
pka_strongest_acidic
-1.5
pka_strongest_basic
8.53
iupac
2-[({1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl}methyl)amino]ethane-1-sulfonic acid
average_mass
397.425
mono_mass
397.061355979
smiles
OC[C@H]1O[C@H](C(O)C1O)N1C=C(CNCCS(O)(=O)=O)C(=O)NC1=S
formula
C12H19N3O8S2
inchi
InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/t7-,8?,9?,11-/m1/s1
inchikey
XMIFBEZRFMTGRL-NHSUTOTLSA-N
polar_surface_area
168.66
refractivity
87.81
polarizability
36.03
rotatable_bond_count
7
acceptor_count
9
donor_count
6
physiological_charge
0
formal_charge
0
Specdb::CMs
19868
Specdb::CMs
39718
Specdb::CMs
172671
Specdb::NmrOneD
93432
Specdb::NmrOneD
93433
Specdb::NmrOneD
93434
Specdb::NmrOneD
93435
Specdb::NmrOneD
93436
Specdb::NmrOneD
93437
Specdb::NmrOneD
93438
Specdb::NmrOneD
93439
Specdb::NmrOneD
93440
Specdb::NmrOneD
93441
Specdb::NmrOneD
93442
Specdb::NmrOneD
93443
Specdb::NmrOneD
93444
Specdb::NmrOneD
93445
Specdb::NmrOneD
93446
Specdb::NmrOneD
93447
Specdb::NmrOneD
93448
Specdb::NmrOneD
93449
Specdb::NmrOneD
93450
Specdb::NmrOneD
93451
Specdb::MsMs
310249
Specdb::MsMs
310250
Specdb::MsMs
310251
Specdb::MsMs
354895
Specdb::MsMs
354896
Specdb::MsMs
354897
Specdb::MsMs
3042907
Specdb::MsMs
3042908
Specdb::MsMs
3042909
Specdb::MsMs
3097708
Specdb::MsMs
3097709
Specdb::MsMs
3097710
HMDB11610
#<Reference:0x0000555675ee6918>
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