Standard Compound Records

Database Entry: cq_00155

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Thymidine;Deoxythymidine
Synonyms:Thymidine;Deoxythymidine;1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;2'-Deoxythymidine;2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-beta-D-erythro-pentofuranosyl)-5-methyl-;35902-13-7;5-Methyl-2'-deoxyuridine;5-Methyldeoxyuridine;5-Methyldeoxyurindine;50-89-5;AI3-52267;CCRIS 1283;DThyd;EINECS 200-070-4;NSC 21548;THYMIDINE;Thymidin;Thymine-2-deoxyriboside;Thymine-2-desoxyriboside;Thyminedeoxyriboside;Uridine, 2'-deoxy-5-methyl-;beta-D-Ribofuranoside, thymine-1 2-deoxy-;dT;1-[(2R,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone;1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione;HMDB00273;;1-(2-Deoxy-b-D-erythro-pentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione;1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione;2'-deoxy-5-methyl-Uridine;Deoxyribothymidine;Thymine 2-desoxyriboside;Thymine deoxyriboside;thymine-1 2-deoxy-b-D-Ribofuranoside
Molecular Weight:242.22856
Formula:C10H14N2O5
CAS:35902-13-7;50-89-5
Isomeric SMILES:CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O
Canonical SMILES:CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
InChI:InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
Experimental Water Solubility:73.5 mg/mL [HMP experimental]
Predicted Water Solubility:7.96 mg/mL [MEYLAN,WM et al. (1996)]; 63.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.93 [SANGSTER (1993)]
Predicted LogP(octanol-water):-1.31 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00214
PubChem SID:148579
PubChem CID:5789
ChemIDplus:000050895
CHEBI:17748
HMDB:|HMDB00273|
PDB Component ID:|THM|
MetaCyc ID:|THYMIDINE|
UM-BBD ID:
BMRB ID:|thymidine|

NMR related

MMCD Experimental_NMR: expnmr_00217 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00273||

HMDB_EXPERIMENTAL_HSQC: HMDB00273||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1262225,5,6,71115.4N_AN_AN_A
2C3231925,21,433137.5N_AN_AN_A
3C2282430,29,10,112240.4N_AN_AN_A
4C2272331,17,8,94461.3N_AN_AN_A
5C4252126,23,2455111.0N_AN_AN_A
6C4242025,20,1699163.5N_AN_AN_A
7C4221820,21,151010151.0N_AN_AN_A
8C3302628,31,18,136670.5N_AN_AN_A
9C3292528,21,19,128885.0N_AN_AN_A
10C3312727,30,19,147789.9N_AN_AN_A
11N201624,22,31111N_AN_AN_AN_A
12N211723,22,291212N_AN_AN_AN_A
13O171327,11313N_AN_AN_AN_A
14O181430,21414N_AN_AN_AN_A
15O1612241515N_AN_AN_AN_A
16O1511221616N_AN_AN_AN_A
17O191529,311717N_AN_AN_AN_A
18H5526N_AN_A1.93N_AN_AN_A
19H6526N_AN_A1.93N_AN_AN_A
20H7526N_AN_A1.93N_AN_AN_A
21H10728N_AN_A2.095N_AN_AN_A
22H11728N_AN_A2.345N_AN_AN_A
23H8627N_AN_A3.535N_AN_AN_A
24H9627N_AN_A3.785N_AN_AN_A
25H13930N_AN_A3.57N_AN_AN_A
26H12829N_AN_A5.85N_AN_AN_A
27H141031N_AN_A3.91N_AN_AN_A
28H4423N_AN_A7.57N_AN_AN_A
29H3320N_AN_A11.1N_AN_AN_A
30H1117N_AN_A4.78N_AN_AN_A
31H2218N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00273||

C12N14 Mass data:242.09027157
C13N14 Mass data:252.123819948
C12N15 Mass data:244.084341357
C13N15 Mass data:254.117889735

Miscellanea

Order_Status:DONE
Organism:aci; afu; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfr; bfs; bga; bha; bja; bld; bli; bma; bpa; bpe; bps; bsu; bth; btk; bur; cac; cbu; cel; cgb; cgl; cho; chy; cjk; cpe; cps; cpv; ctc; cvi; daga; dame; dbmo; dcbr; dcin; ddi; ddpo; dfru; dmgr; dncr; dra; dre; dtni; eath; eca; cc; ece; ecj; eco; ecs; ecu; efa; egma; egra; ehi; ehvu; eles; emtr; eosa; epta; esbi; estu; etae; evvi; ezma; ftu; gka; gox; hal; hdu; hin; hit; hsa; ilo; lac; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mja; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; pu; msu; msy; mtc; mth; mtu; nfa; nph; oih; pab; pac; pai; pfl; pfu; pgi; pha; pho; plu; pmu; poy; ppr; ppu; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; ssp; stc; stl; stm; stt; ty; tac; tbd; tcr; tko; tma; tpa; tte; tth; ttj; uur; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; zmo; aae; aau; aav; abo; ade; aeh; aha; ajs; ama; ana; ape; aph; art; ayw; azo; baf; bch; bcn; bmb; bme; bmf; bms; bpm; bpn; bta; bte; btl; bxe; cab; cal; cca; cch; ccr; cfe; cff; chu; cje; cjr; cmu; cpa; cpf; cpj; cpn; cpr; cpt; csa; cta; cte; ctr; cya; cyb; dar; dde; ddha; deh; det; dge; dme; dps; dsy; dvu; dyli; eba; ebna; ecc; ech; eci; ecn; ecp; ecsi; ecsv; egar; elco; eli; elsa; emte; epba; eppa; erg; eru; erw; esja; esof; espu; fal; fra; ftf; fth; ftl; gfo; gme; gsu; gvi; hac; hch; hhe; hma; hne; hpa; hpj; hpy; hso; hwa; jan; ko; ldb; lic; lil; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mhu; mka; mkm; mmc; mmr; mpu; msm; mst; mta; mva; mxa; nar; nca; net; neu; ngo; nha; nma; nme; nmu; noc; nse; nwi; osa; pae; pat; pca; pcr; pcu; pde; pen; pfo; pin; plt; pma; pmi; pmm; pmn; pmt; pol; psb; psp; pst; pto; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sal; sat; saz; sbo; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sth; sty; sus; swo; syc; syd; sye; syf; syg; syn; syw; tbr; tcx; tdn; tel; ter; wbm; wbr; wol; wsu; xfa; xft; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; 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; 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; pfa; 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; 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; afw; amt; ani; apl; asu; bam; bay; bbt; bcy; bmn; bmv; bov; bpd; bpl; bra; cba; cbd; cbe; cbf; cbh; cbo; ccv; cfa; cha; cjd; ckl; deb; dno; ecv; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hip; hiq; kra; lbu; llc; llm; lre; mbb; mem; mgi; mjl; mms; mmw; mmz; msi; oan; ooe; pap; pas; pau; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; prw; rci; rpe; rrs; rsh; rsq; sah; saj; sao; sbl; sbm; sde; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; ste; stp; swi; syr; syx; tet; tme; tpt; vco; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: