Standard Compound Records

Database Entry: cq_00400

2D-Structure

3D-Structure

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Basic Information

Name:Deoxyadenosine;2'-Deoxyadenosine
Synonyms:Deoxyadenosine;2'-Deoxyadenosine;4-26-00-03589 (Beilstein Handbook Reference);7005-15-4;958-09-8;9H-Purin-6-amine, 9-(2-deoxy-beta-D-erythro-pentofuranosyl)-;9H-Purin-6-amine, 9-(2-deoxy-beta-D-ribofuranosyl)-;ADENOSINE, 2'-DEOXY-;AI3-52383;Adenine deoxy nucleoside;Adenine deoxyribonucleoside;Adenine deoxyribose;Adenyldeoxyriboside;BRN 0091015;CCRIS 1782;Desoxyadenosine;EINECS 213-488-7;NSC 141848;NSC 143510;NSC 83258;beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-;beta-D-erythro-Pentofuranoside, adenine-9 2-deoxy-;(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-methylol-tetrahydrofuran-3-ol;(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)tetrahydrofuran-3-ol;HMDB00101;;1-(6-amino-9H-purin-9-yl)-1,2-dideoxy-b-D-Ribofuranose;9-(2-Deoxy-b-D-erythro-pentofuranosyl)adenine;9-(2-deoxy-b-D-erythro-pentofuranosyl)-9H-Purin-6-amine;9-(2-deoxy-b-D-ribofuranosyl)-9H-Purin-6-amine;DA;adenine-9 2-deoxy-b-D-erythro-Pentofuranoside
Molecular Weight:251.24192
Formula:C10H13N5O3
CAS:7005-15-4;958-09-8;958-09-8;16373-93-6
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)CO)O
Canonical SMILES:C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
InChI:InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:3.36 mg/mL [MEYLAN,WM et al. (1996)]; 10.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.55 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.94 [Predicted by ALOGPS]; -0.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00559
PubChem SID:157065
PubChem CID:13730
ChemIDplus:000958098
CHEBI:17256
HMDB:|HMDB00101||HMDB05778|
PDB Component ID:
MetaCyc ID:|DEOXYADENOSINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00101||

HMDB_EXPERIMENTAL_HSQC: HMDB00101||

HMDB_PREDICTED_HNMR: HMDB00101 ||

HMDB_PREDICTED_CNMR: HMDB00101 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3221917,18,533152.5N_AN_AN_A
2C3232019,21,644140.5N_AN_AN_A
3C2292631,28,10,111140.3N_AN_AN_A
4C2272430,14,7,82261.3N_AN_AN_A
5C4262324,25,1988119.5N_AN_AN_A
6C4242126,20,1799156.0N_AN_AN_A
7C4252226,18,211010150.0N_AN_AN_A
8C3312829,30,15,135570.8N_AN_AN_A
9C3282529,21,16,97783.7N_AN_AN_A
10C3302727,31,16,126690.2N_AN_AN_A
11N201724,3,41111N_AN_AN_AN_A
12N171422,241212N_AN_AN_AN_A
13N181522,251313N_AN_AN_AN_A
14N191623,261414N_AN_AN_AN_A
15N211823,25,281515N_AN_AN_AN_A
16O141127,11616N_AN_AN_AN_A
17O151231,21717N_AN_AN_AN_A
18O161328,301818N_AN_AN_AN_A
19H10829N_AN_A2.315N_AN_AN_A
20H11829N_AN_A2.565N_AN_AN_A
21H7627N_AN_A3.535N_AN_AN_A
22H8627N_AN_A3.785N_AN_AN_A
23H131031N_AN_A3.57N_AN_AN_A
24H9728N_AN_A5.95N_AN_AN_A
25H12930N_AN_A3.91N_AN_AN_A
26H5422N_AN_A8.16N_AN_AN_A
27H6523N_AN_A8.68N_AN_AN_A
28H3320N_AN_A6.51N_AN_AN_A
29H4320N_AN_A6.51N_AN_AN_A
30H1114N_AN_A4.78N_AN_AN_A
31H2215N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:251.10183931
C13N14 Mass data:261.135387688
C12N15 Mass data:256.087013776
C13N15 Mass data:266.120562154

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cel; cgb; cgl; cjk; cme; cpe; cps; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehi; eles; emtr; eosa; esof; ezma; fnu; ftu; gka; gox; hdu; hin; hit; 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; ml; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; nfa; nph; oih; pab; pac; pae; pfa; pfl; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sag; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; sp; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; tbd; tde; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wsu; xcv; ype; ypk; ypm; yps; zmo; aae; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; ama; ana; aph; art; azo; bam; bch; bcn; bfr; bmb; bme; bmf; bms; bpm; bta; bte; btl; bxe; cab; cbu; cca; cch; cfe; cff; chu; chy; cje; cjr; cmu; cno; cpa; cpf; cph; cpj; cpn; cpr; cpt; csa; cta; ctr; cya; cyb; dar; dde; deh; det; dge; dme; dps; dsy; dvl; eath; eba; ebna; ech; eci; ecn; ecp; ecsi; ecsv; egar; egra; ehvu; elco; eli; elsa; emte; epba; eppa; epta; erg; eru; erw; esbi; esja; espu; estu; etae; fal; fra; ftf; fth; ftl; gfo; gme; gsu; gvi; hac; hal; hch; hhe; hma; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mhu; mka; mkm; mle; mmc; mmr; msm; mst; mta; mva; mxa; nar; nca; net; neu; ngo; nha; nma; nme; nmu; noc; nse; nwi; osa; pai; pat; pca; pcr; pcu; pde; pen; pfo; pin; plt; pma; pmi; pmm; pmn; pmt; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spa; spd; sph; spi; spj; spk; sru; ssn; sus; syc; syd; sye; syf; syg; syn; syw; tcx; tdn; tel; ter; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xla; xom; xoo; xtr; ypa; ypn; afer243159; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bbro518; bfra295405; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cjei306537; cper1502; cpne115713; cpne138677; cpne182082; ctet212717; dpsy177439; ecol83334-1; frant; goxy290633; gsul35554; gvio251221; hduc233412; hpyl85963; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mcap243233; mlep1769; mlot381; mpen28227; mtbcdc; mtbrv; mxan246197; nfar247156; pacn267747; paer178306; paer287; pcar338963; pgin242619; pint246198; plum243265; pmar74547; ppro298386; psp264201; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; sthe264199; sthe292459; sthe299768; tden292415; tten119072; tthe300852; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wsuc844; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; acb; afm; afw; amt; ani; aor; apl; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cmi; csc; cth; deb; dno; dpkn; ecv; ent; fjo; fno; fps; ftw; gga; gur; har; hip; hiq; kra; lbj; lbu; llm; lre; mbb; mem; mgi; mjl; mms; mmw; mmz; mpt; msi; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; prw; rci; rpe; rrs; rsh; rsq; sbl; sbm; sde; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; stp; swi; swo; syr; syx; tan; tet; tme; tpt; vco; vei; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_11279|
Comments: