Standard Compound Records

Database Entry: cq_00107

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Adenine;6-Aminopurine
Synonyms:Adenine;6-Aminopurine;1,6-Dihydro-6-iminopurine;1H-Purin-6-amine;1H-Purine, 6-amino;22051-90-7;3,6-Dihydro-6-iminopurine;42911-33-1;42911-34-2;520-75-2;6-Amino-1H-purine;6-Amino-3H-purine;6-Amino-7H-purine;6-Amino-9H-purine;73-24-5;9H-Purine, 1,6-dihydro-6-imino-;ADE;ADENINE;AI3-50679;Adenin;Adenine [JAN];Adeninimine;CCRIS 2556;EINECS 200-796-1;Leuco-4;NSC 14666;Purine, 6-amino-;USAF CB-18;Vitamin B4;7H-purin-6-amine;HMDB00034;;1H-Purine-6-amine;6-amino-Purine;9H-Purin-6-amine;9H-Purin-6-yl-amin;9H-Purine-6-amine;9H-purin-6-ylamine;2-aminopurine
Molecular Weight:135.1267
Formula:C5H5N5
CAS:22051-90-7;42911-33-1;42911-34-2;520-75-2;73-24-5
Isomeric SMILES:C1=NC2=C(N1)C(=NC=N2)N
Canonical SMILES:C1=NC2=C(N1)C(=NC=N2)N
InChI:InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Experimental Water Solubility:1.03 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:11.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.09 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.24 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00147
PubChem SID:149245
PubChem CID:190
ChemIDplus:000073245
CHEBI:16708
HMDB:|HMDB00034|
PDB Component ID:|ADE|
MetaCyc ID:|ADENINE||ADENINE-RING|
UM-BBD ID:
BMRB ID:|adenine|

NMR related

MMCD Experimental_NMR: expnmr_00004 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00034||

HMDB_EXPERIMENTAL_HSQC: HMDB00034||

HMDB_PREDICTED_HNMR: HMDB00034 ||

HMDB_PREDICTED_CNMR: HMDB00034 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121110,8,511135.5145.879N_AN_A
2C311107,6,422156.0162.146N_AN_A
3C4151414,13,1033122.5113.271N_AN_A
4C4141315,9,744156.5151.517N_AN_A
5C4131215,8,655152.0166.672N_AN_A
6N9814,1,266N_A77.584N_AN_A
7N10912,15,377N_A138.639N_AN_A
8N8712,1399N_A280.663N_AN_A
9N7611,1488N_A260.579N_AN_A
10N6511,131010N_A283.157N_AN_A
11H5412N_AN_A7.78.885N_AN_A
12H4311N_AN_A8.1210.486N_AN_A
13H119N_AN_A6.515.360N_AN_A
14H219N_AN_A6.514.685N_AN_A
15H3210N_AN_A13.48.731N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00034||

C12N14 Mass data:135.054495186
C13N14 Mass data:140.071269376
C12N15 Mass data:140.039669652
C13N15 Mass data:145.056443842

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; cta; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; est; 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; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; 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; syc; syn; syw; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbr; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; baf; bam; bch; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cab; cca; cch; cff; chu; cmu; cno; cpa; cpf; cph; cpj; cpn; cpr; cpt; csa; ctr; cya; cyb; dde; dge; dsy; dvl; eci; ecp; ecsv; emte; esja; espu; estu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; 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; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tbd; tcx; tdn; ter; 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; 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; 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; aper56636; bant191218; mgal233150; nequ228908; phor53953; pmul747; stok111955; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; dpkn; drm; ecv; eli; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hip; hiq; kra; lbu; llm; lre; mae; mbb; mbn; mem; mgi; mjl; mla; mmq; mmw; mmz; mpt; msi; mvn; nis; nmc; oan; pap; pau; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppe; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sbl; sbm; sde; sen; sfv; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: