Standard Compound Records

Database Entry: cq_00602

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Deoxycytidine;2'-Deoxycytidine
Synonyms:Deoxycytidine;2'-Deoxycytidine;1beta-2'-Deoxyribofuranosylcytosine, d-;4-25-00-03662 (Beilstein Handbook Reference);951-77-9;BRN 0087567;CYTIDINE, 2'-DEOXY-;Cytosine deoxyriboside;Cytosine, deoxyribonucleoside;Deoxyribose cytidine;Desoxycytidin [German];EINECS 213-454-1;dCYD;4-amino-1-[(2R,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one;HMDB00014;;1-(2-Deoxy-b-D-ribofuranosyl)cytosine;1-(2-deoxy-beta-D-erythro-pentofuranosyl)-Cytosine;2-deoxy-Cytidine;4-Amino-1-(2-deoxy-b-D-erythro-pentofuranosyl)-2(1H)-pyrimidinone;Cytosine deoxyribonucleoside;Desoxycytidine;deoxy-Cytidine;4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-pyrimidin-2-one
Molecular Weight:227.21722
Formula:C9H13N3O4
CAS:951-77-9
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O
Canonical SMILES:C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
InChI:InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
Experimental Water Solubility:870 mg/mL [free base, HMP experimental]
Predicted Water Solubility:63.4 mg/mL [MEYLAN,WM et al. (1996)]; 15.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.77 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.92 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00881
PubChem SID:157047
PubChem CID:13711
ChemIDplus:000951779
CHEBI:15698
HMDB:|HMDB00014|
PDB Component ID:|DCZ|
MetaCyc ID:|DEOXYCYTIDINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00328 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00014||

HMDB_EXPERIMENTAL_CNMR: HMDB00014||

HMDB_EXPERIMENTAL_HSQC: HMDB00014||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232022,24,61195.2N_AN_AN_A
2C3221923,20,522141.5N_AN_AN_A
3C2262328,27,9,103340.4N_AN_AN_A
4C2252229,15,7,84461.3N_AN_AN_A
5C4242123,19,1877165.0N_AN_AN_A
6C4211818,20,1499155.0N_AN_AN_A
7C3282526,29,16,125570.5N_AN_AN_A
8C3272426,20,17,118885.0N_AN_AN_A
9C3292625,28,17,136689.9N_AN_AN_A
10N191624,3,41010N_AN_AN_AN_A
11N181524,211111N_AN_AN_AN_A
12N201722,21,271212N_AN_AN_AN_A
13O151225,11313N_AN_AN_AN_A
14O161328,21414N_AN_AN_AN_A
15O1411211515N_AN_AN_AN_A
16O171427,291616N_AN_AN_AN_A
17H9726N_AN_A2.095N_AN_AN_A
18H10726N_AN_A2.345N_AN_AN_A
19H7625N_AN_A3.535N_AN_AN_A
20H8625N_AN_A3.785N_AN_AN_A
21H12928N_AN_A3.57N_AN_AN_A
22H11827N_AN_A5.85N_AN_AN_A
23H131029N_AN_A3.91N_AN_AN_A
24H6523N_AN_A4.53N_AN_AN_A
25H5422N_AN_A7.33N_AN_AN_A
26H3319N_AN_A6.67N_AN_AN_A
27H4319N_AN_A6.67N_AN_AN_A
28H1115N_AN_A4.78N_AN_AN_A
29H2216N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00014||

C12N14 Mass data:227.090605921
C13N14 Mass data:236.120799461
C12N15 Mass data:230.081710601
C13N15 Mass data:239.111904141

Miscellanea

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