Standard Compound Records

Database Entry: cq_00322

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:dCTP;Deoxycytidine 5'-triphosphate;Deoxycytidine triphosphate;2'-Deoxycytidine 5'-triphosphate
Synonyms:dCTP;Deoxycytidine 5'-triphosphate;Deoxycytidine triphosphate;2'-Deoxycytidine 5'-triphosphate;2'-Deoxycytidine 5'-(tetrahydrogen triphosphate);2056-98-6;Cytidine 5'-(tetrahydrogen triphosphate), 2'-deoxy-;EINECS 218-153-9;[[[(2S,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;[[[(2S,3R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;HMDB00998;
Molecular Weight:467.156923
Formula:C9H16N3O13P3
CAS:2056-98-6
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES:C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI:InChI=1/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:12.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.52 [Predicted by ALOGPS]; -6.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00458
PubChem SID:207050
PubChem CID:65091
ChemIDplus:002056986
CHEBI:16311
HMDB:|HMDB00998|
PDB Component ID:|DCP|
MetaCyc ID:|DCTP|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3353034,36,91195.2N_AN_AN_A
2C3342935,32,822141.5N_AN_AN_A
3C2383340,39,12,133340.1N_AN_AN_A
4C2373241,27,10,114461.8N_AN_AN_A
5C4363135,31,3077165.0N_AN_AN_A
6C4332830,32,1799155.0N_AN_AN_A
7C3403538,41,21,155570.3N_AN_AN_A
8C3393438,32,26,148884.7N_AN_AN_A
9C3413637,40,26,166687.0N_AN_AN_A
10N312636,6,71010N_AN_AN_AN_A
11N302536,331111N_AN_AN_AN_A
12N322734,33,391212N_AN_AN_AN_A
13O211740,11313N_AN_AN_AN_A
14O221842,21515N_AN_AN_AN_A
15O231842,31615N_AN_AN_AN_A
16O241943,41818N_AN_AN_AN_A
17O252044,52020N_AN_AN_AN_A
18O1713331414N_AN_AN_AN_A
19O1814421715N_AN_AN_AN_A
20O1915431918N_AN_AN_AN_A
21O2016442120N_AN_AN_AN_A
22O262139,412323N_AN_AN_AN_A
23O272237,432222N_AN_AN_AN_A
24O282342,442424N_AN_AN_AN_A
25O292443,442525N_AN_AN_AN_A
26P423722,23,18,282626N_AN_AN_AN_A
27P433824,19,27,292727N_AN_AN_AN_A
28P443925,20,28,292828N_AN_AN_AN_A
29H12938N_AN_A2.095N_AN_AN_A
30H13938N_AN_A2.345N_AN_AN_A
31H10837N_AN_A4.035N_AN_AN_A
32H11837N_AN_A4.285N_AN_AN_A
33H151140N_AN_A3.57N_AN_AN_A
34H141039N_AN_A5.85N_AN_AN_A
35H161241N_AN_A3.91N_AN_AN_A
36H9735N_AN_A4.53N_AN_AN_A
37H8634N_AN_A7.33N_AN_AN_A
38H6531N_AN_A6.67N_AN_AN_A
39H7531N_AN_A6.67N_AN_AN_A
40H1121N_AN_A4.81N_AN_AN_A
41H2222N_AN_A2.0N_AN_AN_A
42H3223N_AN_A2.0N_AN_AN_A
43H4324N_AN_A2.0N_AN_AN_A
44H5425N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:466.989597147
C13N14 Mass data:476.019790687
C12N15 Mass data:469.980701826
C13N15 Mass data:479.010895366

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; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bta; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cfa; 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; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; 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; ge; mhj; mhp; mhy; mja; 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; pa; rpr; rso; rsp; rty; 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; tj; tvo; twh; tws; uur; 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; aph; art; ayw; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; 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; mag; maq; mav; mbu; mcp; mes; mfa; mge; mgm; mhu; mkm; 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; rpa; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; tpe; ttj; xla; 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; lint189518; ljoh257314; llac1360; 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; tten119072; tthe300852; tvol50339; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; btl; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; cth; deb; dno; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hbu; hip; hiq; kra; lbj; lbu; lip; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; 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; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; swo; syr; syx; tan; tet; tme; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: