Standard Compound Records

Database Entry: cq_00377

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Deoxyuridine;2-Deoxyuridine;2'-Deoxyuridine
Synonyms:Deoxyuridine;2-Deoxyuridine;2'-Deoxyuridine;1-(2-Deoxy-beta-D-erythro-pentofuranoxyl)uracil;2'-DEOXYURIDINE;2'-Desoxyuridine;2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-ribofuranosyl)-;2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-ribofuranosyl)-;20649-53-0;4-24-00-01200 (Beilstein Handbook Reference);951-78-0;BRN 0024433;CCRIS 2832;Deoxyribose uracil;EINECS 213-455-7;NSC 23615;Uracil deoxyriboside;Uridine, 2'-deoxy-;dURD;1-[(2R,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;HMDB00012;;1-(2-Deoxy-D-erythro-pentofuranosyl)uracil;1-(2-deoxy-beta-D-erythro-pentofuranosyl)-2,4(1H,3H)-Pyrimidinedione;1-(2-deoxy-beta-D-ribofuranosyl)-2,4(1H,3H)-Pyrimidinedione;Desoxyuridine;Uracil desoxyuridine;1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Molecular Weight:228.20198
Formula:C9H12N2O5
CAS:20649-53-0;951-78-0
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
Canonical SMILES:C1C(C(OC1N2C=CC(=O)NC2=O)CO)O
InChI:InChI=1/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:29.7 mg/mL [MEYLAN,WM et al. (1996)]; 91.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.51 [BALZARINI,JM ET AL. (1989)]
Predicted LogP(octanol-water):-1.48 [Predicted by ALOGPS]; -1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00526
PubChem SID:157048
PubChem CID:13712
ChemIDplus:000951780
CHEBI:16450
HMDB:|HMDB00012|
PDB Component ID:|DUR|
MetaCyc ID:|DEOXYURIDINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00315 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00012||

HMDB_EXPERIMENTAL_HSQC: HMDB00012||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232121,22,511102.5N_AN_AN_A
2C3211923,19,422141.0N_AN_AN_A
3C2252327,26,8,93340.4N_AN_AN_A
4C2242228,15,6,74461.3N_AN_AN_A
5C4222023,18,1477163.5N_AN_AN_A
6C4201818,19,1399151.0N_AN_AN_A
7C3272525,28,16,115570.5N_AN_AN_A
8C3262425,19,17,108884.7N_AN_AN_A
9C3282624,27,17,126689.9N_AN_AN_A
10N181622,20,31010N_AN_AN_AN_A
11N191721,20,261111N_AN_AN_AN_A
12O151324,11212N_AN_AN_AN_A
13O161427,21313N_AN_AN_AN_A
14O1412221414N_AN_AN_AN_A
15O1311201515N_AN_AN_AN_A
16O171526,281616N_AN_AN_AN_A
17H8725N_AN_A2.095N_AN_AN_A
18H9725N_AN_A2.345N_AN_AN_A
19H6624N_AN_A3.535N_AN_AN_A
20H7624N_AN_A3.785N_AN_AN_A
21H11927N_AN_A3.57N_AN_AN_A
22H10826N_AN_A5.85N_AN_AN_A
23H121028N_AN_A3.91N_AN_AN_A
24H5523N_AN_A5.76N_AN_AN_A
25H4421N_AN_A7.79N_AN_AN_A
26H3318N_AN_A11.1N_AN_AN_A
27H1115N_AN_A4.78N_AN_AN_A
28H2216N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00012||

C12N14 Mass data:228.074621506
C13N14 Mass data:237.104815046
C12N15 Mass data:230.068691293
C13N15 Mass data:239.098884833

Miscellanea

Order_Status:DONE
Organism:afu; ago; ape; atc; ath; atu; baa; bab; ban; bar; bas; bat; bba; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bja; bld; bli; bma; bps; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cel; cho; chy; cjk; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; d; la; dkwa; dme; dmgr; dncr; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecu; efa; egar; egma; egra; ehi; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; estu; etae; evvi; ezma; fnu; ftu; gka; gox; hal; hdu; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; lj; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; nfa; nph; oih; pab; pac; pai; pfu; pgi; pha; pho; plu; pmu; poy; ppr; pto; rba; reu; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sa; 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; syw; tac; tcr; tde; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; zmo; aau; aba; ade; aha; ajs; art; ayw; azo; baf; bch; bcn; bpm; bpn; bta; bte; btl; bxe; cch; cno; cpf; cpr; csa; dde; dge; dkla; dsy; dvl; eci; ecp; ecsv; eli; emte; esja; espu; fal; fra; ftf; fth; ftl; gfo; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; ljo; lma; lsa; lsl; lwe; mav; mcp; mes; mhu; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; osa; pat; pca; pde; pin; plt; pol; ptr; rde; reh; ret; rfr; rha; rle; rpb; rpc; rxy; saa; sab; sal; sao; sat; sav; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; tbr; xla; xtr; ypa; ypn; aaeo63363; afer243159; anae240017; apha212042; avar240292; babo262698; baph198804; baph224915; bbac264462; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bpse28450; bsp107806; bsub1423; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cper1502; ctet212717; cvio243365; dpsy177439; echa205920; ecol83334-1; frant; gkau235909; goxy290633; gvio251221; hduc233412; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nfar247156; ngon242231; npha348780; nsp103690; oihe182710; pacn267747; paer178306; pcar338963; pfa; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp117; reut264198; rsph272943; 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; ssp1131-1; ssp1131; ssp84588; sthe264199; sthe292459; sthe299768; tden243275; telo197221; tmar2336; tten119072; tthe300852; tvol50339; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsp80849; ypes187410; ypes632; ypse273123; zmob264203; afm; amt; ani; apl; asu; bay; bbt; bcy; bmn; bmv; bpd; bpl; bra; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cjd; ckl; cth; dno; ecv; ent; fjo; fno; fps; ftn; ftw; gga; hbu; hip; hiq; kra; lbu; llc; llm; lre; mbb; mbu; mem; mgi; mjl; mms; mmw; mpt; nha; ooe; pas; rci; rno; rpd; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; shn; slo; spc; spf; spu; ssa; ste; stp; swi; tan; tet; tme; tpt; vco; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: