Standard Compound Records

Database Entry: cq_00153

2D-Structure

3D-Structure

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Basic Information

Name:Adenosine
Synonyms:Adenosine;46946-45-6;46969-16-8;58-61-7;6-Amino-9-beta-D-ribofuranosyl-9H-purine;6-Amino-9beta-D-ribofuranosyl-9H-purine;9-beta-D-Ribofuranosidoadenine;9-beta-D-Ribofuranosyl-9H-purin-6-amine;9-beta-D-Ribofuranosyladenine;9H-Purin-6-amine, 9beta-D-ribofuranosyl-;9beta-D-Ribofuranosyladenine;ADENOSINE;AI3-52413;Adenine nucleoside;Adenine riboside;Adenocard;Adenoscan;Adenosin [German];Adenosine [USAN:BAN];Boniton;CCRIS 2557;Caswell No. 010B;EINECS 200-389-9;Myocol;NSC 7652;Nucleocardyl;SR 96225;Sandesin;USAF CB-10;beta-Adenosine;beta-D-Adenosine;beta-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1-deoxy-;beta-D-Ribofuranoside, adenine-9;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-methylol-tetrahydrofuran-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol;HMDB00050;;1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-Ribofuranose;9-beta-D-Arabinofuranosyladenine;9beta-D-ribofuranosyl-9H-Purin-6-amine;Adenocor;Adenosin;adenine-9beta-D-Ribofuranoside;b-D-Adenosine;2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Weight:267.24132
Formula:C10H13N5O4
CAS:46946-45-6;46969-16-8;58-61-7
Isomeric SMILES:C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Canonical SMILES:C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
InChI:InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:7 mg/mL [Adenocard product monograph]; 37 mg/mL [HMP experimental]
Predicted Water Solubility:8.23 mg/mL [MEYLAN,WM et al. (1996)]; 14.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.05 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.20 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00212
PubChem SID:197179
PubChem CID:60961
ChemIDplus:000058617
CHEBI:16335
HMDB:|HMDB00050|
PDB Component ID:|ADN|
MetaCyc ID:|ADENOSINE|
UM-BBD ID:
BMRB ID:|adenosine|

NMR related

MMCD Experimental_NMR: expnmr_00005 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00050||

HMDB_EXPERIMENTAL_CNMR: HMDB00050||

HMDB_EXPERIMENTAL_HSQC: HMDB00050||

HMDB_PREDICTED_HNMR: HMDB00050 ||

HMDB_PREDICTED_CNMR: HMDB00050 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232118,19,622152.5161.780N_AN_A
2C3242220,22,733140.5143.732N_AN_A
3C2282631,14,8,91161.671.454N_AN_A
4C4272525,26,2055119.5124.726N_AN_A
5C4252327,21,1888156.0160.304N_AN_A
6C4262427,19,2299150.0155.837N_AN_A
7C3312928,32,17,124484.081.343N_AN_A
8C3323031,30,16,136675.482.311N_AN_A
9C3302832,29,15,117773.782.626N_AN_A
10C3292730,22,17,10101090.895.319N_AN_A
11N211925,4,51111N_A83.647N_AN_A
12N181623,251212N_A259.798N_AN_A
13N191723,261313N_A250.781N_AN_A
14N201824,271414N_A268.292N_AN_A
15N222024,26,291515N_A178.736N_AN_A
16O141228,11616N_AN_AN_AN_A
17O161432,31717N_AN_AN_AN_A
18O151330,21818N_AN_AN_AN_A
19O171531,291919N_AN_AN_AN_A
20H8728N_AN_A3.5354.841N_AN_A
21H9728N_AN_A3.7855.568N_AN_A
22H121031N_AN_A3.915.183N_AN_A
23H131132N_AN_A3.654.903N_AN_A
24H11930N_AN_A3.664.960N_AN_A
25H10829N_AN_A6.037.759N_AN_A
26H6523N_AN_A8.1610.148N_AN_A
27H7624N_AN_A8.688.595N_AN_A
28H4421N_AN_A6.515.305N_AN_A
29H5421N_AN_A6.516.013N_AN_A
30H1114N_AN_A4.780.526N_AN_A
31H3316N_AN_A4.813.012N_AN_A
32H2215N_AN_A4.813.218N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00050||

C12N14 Mass data:267.096753932
C13N14 Mass data:277.13030231
C12N15 Mass data:272.081928398
C13N15 Mass data:282.115476776

Miscellanea

Order_Status:DONE
Organism:aci; afu; ago; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfs; bga; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; cpv; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; d; nb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; hdu; hin; h; t; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; nfa; noc; nph; nwi; oih; pac; pae; pfa; pfl; pgi; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; r; a; rso; rsp; 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; tbd; tbr; tcr; tde; tfu; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; w; u; 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; bmf; bpm; bta; bte; btl; bxe; cab; cbu; cca; cch; cfa; cfe; cff; chu; chy; cje; cjr; cmu; cno; cpa; cpf; cph; cpj; cpn; cpr; cpt; csa; cta; ctr; cya; cyb; dar; dcnb; dde; deh; det; dge; dps; dsy; dvl; eba; ech; eci; ecn; ecp; ecsv; eli; emte; erg; eru; erw; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gsu; gvi; hac; hal; hch; hhe; hit; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mac; mag; maq; mav; mba; mbu; mcp; mes; mfa; mhu; mja; mka; mkm; mma; mmc; mmp; mmr; msm; mst; mta; mva; mxa; nar; nca; net; neu; ngo; nha; nma; nme; nmu; nse; 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; rpa; rpb; rpc; rpd; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syc; syd; sye; syf; syg; syn; syw; tcx; tdn; tel; ter; tko; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xla; xom; xoo; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; 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; acb; 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; ckl; cmi; csc; cth; deb; dno; dpkn; ecv; ent; fjo; fno; fps; ftw; gga; gur; har; hip; hiq; kra; lbj; lbu; llm; lre; mbb; mgi; mjl; mms; mmw; mmz; mpt; msi; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; prw; rpe; rrs; rsh; rsq; sah; saj; 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
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_16095||cq_15249|
Comments: