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Showing structure for CHEM044548: 2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate
44136688 -OEChem-10101915503D 57 58 0 0 0 0 0 0 0999 V2000 6.9651 0.0991 -1.7436 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3781 -1.5753 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 0.1143 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4377 -1.9626 -1.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -1.4746 2.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 1.9703 -0.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 4.0838 0.4574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 1.6801 0.5976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -0.0101 1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 3.9011 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 2.4318 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -3.8304 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 4.2564 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3005 4.7277 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 -0.2323 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 0.6212 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 0.3521 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9865 -2.3589 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8968 -4.6887 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -4.2929 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 -3.9789 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 2.9074 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -0.4796 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -0.6556 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -0.4542 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9728 -1.3680 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 0.6462 0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 -1.1814 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6476 0.8329 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 -0.0810 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 4.9087 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 4.8532 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 3.3828 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 5.5751 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 5.2107 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7997 4.1657 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 3.4938 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 3.8083 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1317 -5.7462 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -4.6109 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4038 -4.3722 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -5.3584 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -4.1400 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9447 -3.7429 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 -5.0283 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -3.5973 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -3.4195 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 3.5734 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 2.3381 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 3.4041 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.8559 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -1.7244 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -0.2355 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -2.2280 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.3662 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -1.8921 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2995 1.6898 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 23 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44136688 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 40 45 42 38 43 20 6 47 29 44 36 24 31 21 53 39 28 26 25 48 19 22 46 34 35 50 30 51 37 17 15 27 8 10 16 9 49 52 13 41 33 23 11 32 14 7 18 5 12 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.19 10 0.33 11 0.45 12 0.06 15 0.09 16 0.62 17 0.19 18 0.66 2 -0.23 22 0.3 23 0.62 24 0.44 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 37 0.36 38 0.36 4 -0.57 5 -0.57 51 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.42 7 -0.99 8 -0.62 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 9 donor 3 10 13 14 hydrophobe 4 12 19 20 21 hydrophobe 6 25 26 27 28 29 30 rings 6 6 8 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 02A178F000000028 > <PUBCHEM_MMFF94_ENERGY> 95.0904 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.745 > <PUBCHEM_SHAPE_FINGERPRINT> 10673678 19 17102255006716359741 107951 10 18199749133306538359 10906281 52 18046902681326366409 11049842 53 17763728902725118962 11477941 20 18193009312450551540 11488393 25 16893710030321426962 12160290 23 18057859425590506715 12173636 292 18122327004688120401 12788726 201 18334568066407506266 13257819 37 18338510833985154807 13690498 29 18341344378814342406 13757389 114 18341901779453420877 13761468 95 17678735627621941908 13911987 19 18190726567281557909 14114211 68 17765998294582988633 14251757 5 18411699876742678934 14415361 349 17197413747859106326 14790565 3 18195806271973066017 14840074 17 17679313970037674884 14910302 57 18201712943147551354 15064981 113 18122896531027568750 15163728 17 17979079288468749845 15297060 5 17982734078163252160 15463212 79 18261388902021690074 15575132 122 17970345906417693973 15876981 60 18261398909543013940 15950262 2 15504602008176809109 1813 80 18053098711745808338 19319366 153 17677599900529648483 19958102 18 18269551629338613470 20101258 96 18191877927073828243 20775438 99 17695299954429828925 21033650 10 18261120673293663778 22393880 68 18413394224921256494 23566358 27 17686900927371846803 24771750 20 17691412901652454423 24893989 43 16111401812221638637 25265897 201 18052291455989488926 255183 451 17620189171606225783 3610482 184 17896057515599041342 4280585 95 18050265253390999170 437795 70 17914023599821282559 484985 159 17059793185721377594 531348 171 18337963273322015490 6700243 42 17841469013626321590 6898599 12 18335422361425594596 > <PUBCHEM_SHAPE_MULTIPOLES> 566.71 10.66 6.99 1.5 24.01 0.66 -0.05 -1.16 -4.29 -11.32 -1.45 0.76 -0.36 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1198.622 > <PUBCHEM_SHAPE_VOLUME> 320.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044548: 2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate
