1.0 2020-05-05 15:49:16 UTC 2020-05-05 18:40:48 UTC BMDB0109656 Nebularine 1FKW 3-Deazaadenosine 9-(beta -D-Ribofuranosyl)purine 9-(beta-D-Ribofuranosyl)-9H-purine 9-(beta-D-Ribofuranosyl)purine 9-b-D-Ribofuranosyl-9H-purine, 9ci, 8ci 9-beta -Ribofuranosylpurine 9-beta-D-Ribofuranosyl-9H-purine 9-beta-Ribofuranosylpurine 9-Purine ribonucleoside 9beta-D-Ribofuranosyl-9H-purine N-D-Ribosylpurine Nebularin (e) Nebularin e) Nebularin(e) PUR Purine nucleoside Purine ribonucleoside Purine riboside Purine-1-D-ribofuranoside Purine-9-beta-D-ribofuranoside Purinosine Ribosyl-isopurine Ribosyl-purine Ribosylpurine Nebularine C10H12N4O4 252.2267 252.085854892 2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol nebularine 550-33-4 OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2 InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 MRWXACSTFXYYMV-UHFFFAOYSA-N belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleosides Purine nucleosides Azacyclic compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives N-substituted imidazoles Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentoses Primary alcohols Purines and purine derivatives Pyrimidines and pyrimidine derivatives Secondary alcohols Tetrahydrofurans Alcohol Aromatic heteropolycyclic compound Azacycle Azole Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Monosaccharide N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Primary alcohol Purine Purine nucleoside Pyrimidine Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds logp -0.99 ALOGPS logs -1.18 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 12.45 ChemAxon pka_strongest_basic 2.05 ChemAxon iupac 2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol ChemAxon average_mass 252.2267 ChemAxon mono_mass 252.085854892 ChemAxon smiles OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2 ChemAxon formula C10H12N4O4 ChemAxon inchi InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 ChemAxon inchikey MRWXACSTFXYYMV-UHFFFAOYSA-N ChemAxon polar_surface_area 113.52 ChemAxon refractivity 58.18 ChemAxon polarizability 23.46 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 11231 Specdb::MsMs 11232 Specdb::MsMs 11233 Specdb::MsMs 17903 Specdb::MsMs 17904 Specdb::MsMs 17905 Specdb::MsMs 449543 Specdb::MsMs 449545 Specdb::MsMs 449547 Specdb::MsMs 2740219 Specdb::MsMs 2740220 Specdb::MsMs 2740221 Specdb::MsMs 2939285 Specdb::MsMs 2939286 Specdb::MsMs 2939287 Specdb::CMs 12089 Specdb::CMs 41662 Specdb::CMs 170065 Specdb::NmrOneD 160390 Specdb::NmrOneD 160391 Specdb::NmrOneD 160392 Specdb::NmrOneD 160393 Specdb::NmrOneD 160394 Specdb::NmrOneD 160395 Specdb::NmrOneD 160396 Specdb::NmrOneD 160397 Specdb::NmrOneD 160398 Specdb::NmrOneD 160399 Specdb::NmrOneD 160400 Specdb::NmrOneD 160401 Specdb::NmrOneD 160402 Specdb::NmrOneD 160403 Specdb::NmrOneD 160404 Specdb::NmrOneD 160405 Specdb::NmrOneD 160406 Specdb::NmrOneD 160407 Specdb::NmrOneD 160408 Specdb::NmrOneD 160409 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Mammary Gland 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 FDB001236 C00018685 217498 248425 139743 C01736