Standard Compound Records

Database Entry: cq_00263

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:dTMP;Thymidine 5'-phosphate;Deoxythymidine 5'-phosphate;Thymidylic acid;5'-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate
Synonyms:dTMP;Thymidine 5'-phosphate;Deoxythymidine 5'-phosphate;Thymidylic acid;5'-Thymidylic acid;Thymidine monophosphate;Deoxythymidylic acid;Thymidylate;2'-Deoxythymidine 5'-monophosphate;365-07-1;5'-TMP;5'-dTMP;5-Methyl-dUMP;Deoxy TMP;Deoxyribosylthymine monophosphate;Deoxythymidine 5'-monophosphate;Deoxythymidine monophosphate;Deoxythymydilic acid;NSC 46713;THYMIDYLIC ACID;TMP (VAN);TMP (nucleotide);Thymidine 5'-monophosphate;Thymidine 5'-phosphoric acid;Thymidine mononucleotide;Thymidine phosphate;Thymidine, mono(dihydrogen phosphate) (ester);Thymidine-5'-monophosphoric acid;[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid;HMDB01227;;5'-Thymidylate;Deoxythymidylate;Deoxythymydilate;TMP;Thymidine 5'-phosphorate;Thymidine 5'MP;Thymidine-5'-monophosphorate;[3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-oxolan-2-yl]methoxyphosphonic acid
Molecular Weight:322.208461
Formula:C10H15N2O8P
CAS:365-07-1
Isomeric SMILES:CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
Canonical SMILES:CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
InChI:InChI=1/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:7.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.37 [Predicted by ALOGPS]; -3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00364
PubChem SID:152914
PubChem CID:9700
ChemIDplus:000365071
CHEBI:17013
HMDB:|HMDB01227|
PDB Component ID:|TMP||T|
MetaCyc ID:|TMP|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB01227||

HMDB_EXPERIMENTAL_HSQC: HMDB01227||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1302429,6,7,81115.4N_AN_AN_A
2C3272129,25,533137.5N_AN_AN_A
3C2322634,33,11,122240.1N_AN_AN_A
4C2312535,23,9,104462.0N_AN_AN_A
5C4292330,27,2855111.0N_AN_AN_A
6C4282229,24,1799163.5N_AN_AN_A
7C4262024,25,161010151.0N_AN_AN_A
8C3342832,35,19,146670.3N_AN_AN_A
9C3332732,25,22,138884.7N_AN_AN_A
10C3352931,34,22,157787.3N_AN_AN_A
11N241828,26,41111N_AN_AN_AN_A
12N251927,26,331212N_AN_AN_AN_A
13O191434,11313N_AN_AN_AN_A
14O201536,21616N_AN_AN_AN_A
15O211536,31716N_AN_AN_AN_A
16O1712281414N_AN_AN_AN_A
17O1611261515N_AN_AN_AN_A
18O1813361816N_AN_AN_AN_A
19O221633,352020N_AN_AN_AN_A
20O231731,361919N_AN_AN_AN_A
21P363020,21,18,232121N_AN_AN_AN_A
22H6530N_AN_A1.93N_AN_AN_A
23H7530N_AN_A1.93N_AN_AN_A
24H8530N_AN_A1.93N_AN_AN_A
25H11732N_AN_A2.095N_AN_AN_A
26H12732N_AN_A2.345N_AN_AN_A
27H9631N_AN_A4.035N_AN_AN_A
28H10631N_AN_A4.285N_AN_AN_A
29H14934N_AN_A3.57N_AN_AN_A
30H13833N_AN_A5.85N_AN_AN_A
31H151035N_AN_A3.91N_AN_AN_A
32H5427N_AN_A7.57N_AN_AN_A
33H4324N_AN_A11.1N_AN_AN_A
34H1119N_AN_A4.81N_AN_AN_A
35H2220N_AN_A2.0N_AN_AN_A
36H3221N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01227||

C12N14 Mass data:322.056601979
C13N14 Mass data:332.090150357
C12N15 Mass data:324.050671765
C13N15 Mass data:334.084220143

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; cca; 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; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egma; egr; ehi; ehvu; eles; elsa; emtr; eosa; epba; 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; mja; mka; mle; m; o; 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; rty; sac; sag; s; i; 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; ssn; 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; uur; vch; v; i; 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; aph; art; ayw; azo; baf; bam; bbk; bch; bci; bcn; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfa; cfe; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; dvl; ebna; ech; eci; ecp; ecsv; egar; egra; elco; eli; emte; eppa; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mlo; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sai; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssc; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; vfi; 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; 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; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hip; hiq; kra; lbj; lbu; llc; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mul; mvn; nis; nmc; oan; ooe; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfv; slo; smd; smr; spc; spf; spu; ssa; ste; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_13017|
Comments: