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Showing structure for CHEM022573: 5'-Deoxy-5-fluorouridine
667478 -OEChem-10091918373D 28 29 0 1 0 0 0 0 0999 V2000 -2.6409 2.3046 0.6440 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 0.2898 -1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -1.2849 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.8337 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8879 -2.6116 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 0.2684 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -0.4080 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 -1.1781 -0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.1921 0.9918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1152 0.2825 0.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0512 -0.5755 -0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7141 0.9914 -0.8253 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3338 2.4510 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.4815 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 0.8387 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.0933 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.0456 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 0.6246 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 0.9072 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.6054 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 0.9197 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 3.0549 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 2.8436 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 2.6012 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -1.0045 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -1.3419 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 1.6377 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -1.9355 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 667478 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 10 6 8 7 5 1 11 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.15 10 0.28 11 0.58 12 0.28 14 0.69 15 -0.04 16 0.16 17 0.62 2 -0.56 25 0.4 26 0.4 27 0.15 28 0.37 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 -0.47 8 -0.49 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 10 11 12 rings 6 7 8 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000A2F5600000002 > <PUBCHEM_MMFF94_ENERGY> 43.5984 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.76 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17755819260461019372 12251169 10 18409444795626817916 12932764 1 17676476272396429302 13538477 17 18336542827929444191 13581323 91 18272364269839018354 13583140 156 17530962471776900257 13965767 371 17906458722997894024 14115302 16 18202568392915723794 14144814 61 18409729543089020240 14787075 74 16961828048189520842 15279307 12 18334008415068004810 15279308 10 18265050404480147276 15309172 13 18343313560889043443 15342168 16 16807024361772700340 15442244 35 18410293584438901460 15669948 3 18199186372162924783 15775835 57 18260554467064045780 16945 1 18270690868875800559 17357990 137 18338241448930009888 1813 80 17387414541718121430 18186145 218 17676480696107346414 19422 9 18262519311375083342 20233049 118 18131063801750530016 20279233 1 16271930432145300934 20510252 161 18060140912307747681 20559304 39 18334574620690629648 20645476 183 18334572464754463351 21524375 3 18411140191069981951 22445834 79 18113611253387344778 2255824 54 17822012042881309860 22854114 111 18041278858757295084 23048698 100 17967252009334374605 23402539 116 18131058329809090517 23557571 272 17629762533311508378 23559900 14 18059584589493814126 23598291 2 18333730251642467686 2748010 2 17981897337224108671 474 4 17678460985643377604 7364860 26 18410575102433778860 74978 22 18409730707246645278 77492 1 18187361043059694226 7832392 63 18338237171475035380 81228 2 17556840731735386343 9981440 41 17470729270613789552 > <PUBCHEM_SHAPE_MULTIPOLES> 303.27 6.22 2.11 1.06 1.69 0.28 -0.21 1.14 -0.38 0.18 0.2 -0.62 -0.21 -1.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 642.616 > <PUBCHEM_SHAPE_VOLUME> 170.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022573: 5'-Deoxy-5-fluorouridine
