Standard Compound Records

Database Entry: cq_00073

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Uracil
Synonyms:Uracil;144104-68-7;2,4(1H,3H)-Pyrimidinedione;2,4-Dihydroxypyrimidine;2,4-Dioxopyrimidine;2,4-Pyrimidinediol;2,4-Pyrimidinedione;42910-77-0;4433-21-0;4433-24-3;66-22-8;766-19-8;AI3-25470;BMS 205603-01;CCRIS 3077;EINECS 200-621-9;Hybar X;NSC 3970;Pirod;Pyrod;RU 12709;SQ 6201;SQ 7726;SQ 8493;URACIL;Ura;Uracil [USAN];1H-pyrimidine-2,4-quinone;1H-pyrimidine-2,4-dione;HMDB00300;;2,4-(1H,3H)-pyrimidinedione (9CI)
Molecular Weight:112.08676
Formula:C4H4N2O2
CAS:144104-68-7;42910-77-0;4433-21-0;4433-24-3;66-22-8;766-19-8
Isomeric SMILES:C1=CNC(=O)NC1=O
Canonical SMILES:C1=CNC(=O)NC1=O
InChI:InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Experimental Water Solubility:3.6 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:26.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.07 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.19 [Predicted by ALOGPS]; -0.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00106
PubChem SID:149089
PubChem CID:1174
ChemIDplus:000066228
CHEBI:17568
HMDB:|HMDB00300|
PDB Component ID:|URA|
MetaCyc ID:|URACIL|
UM-BBD ID:
BMRB ID:|uracil|

NMR related

MMCD Experimental_NMR: expnmr_00146 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00300||

HMDB_EXPERIMENTAL_CNMR: HMDB00300||

HMDB_EXPERIMENTAL_HSQC: HMDB00300||

HMDB_PREDICTED_HNMR: HMDB00300 ||

HMDB_PREDICTED_CNMR: HMDB00300 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311119,12,411102.5N_AN_A100.9
2C39911,7,322142.0N_AN_A143.0
3C4121211,8,633163.5N_AN_A165.2
4C410107,8,544150.5N_AN_A152.7
5N779,10,155N_AN_AN_AN_A
6N8812,10,266N_AN_AN_AN_A
7O661277N_AN_AN_AN_A
8O551088N_AN_AN_AN_A
9H4411N_AN_A5.76N_AN_AN_A
10H339N_AN_A7.79N_AN_AN_A
11H117N_AN_A11.15N_AN_AN_A
12H228N_AN_A11.1N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00300||

C12N14 Mass data:112.027277383
C13N14 Mass data:116.040696734
C12N15 Mass data:114.021347169
C13N15 Mass data:118.034766521

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; e; ra; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; m; a; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; r; y; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; u; r; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; ayw; azo; bam; bcc; bch; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dre; dsy; dvl; eci; ecp; ecsv; egra; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; maq; mav; mcp; mes; mgm; mhu; mja; mkm; mmc; mmr; msm; mta; mtp; mva; mxa; nar; nca; net; nmu; osa; pat; pca; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpc; rpe; rru; rty; rxy; saa; sab; sao; sat; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; uur; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; taci2303; tcru317025; tden243275; tden292415; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; afm; amt; ang; ani; aor; aph; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cjj; ckl; cmi; csc; cth; dno; dpkn; drm; ech; ecv; ent; fps; ftw; gga; gur; har; hbu; hip; hiq; kra; lbr; lbu; lca; lga; lip; llc; llm; lme; lre; mbb; mbn; mbu; mem; mfa; mgi; mjl; mmq; mms; mpt; msi; nha; nis; nmc; oan; ots; pap; pas; pau; pcl; pcr; pic; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; pvi; rci; rpd; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; spc; spf; spu; ssa; ste; sun; syr; syx; tan; tet; tme; vco; vei; vok; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: