Standard Compound Records

Database Entry: cq_00275

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Xanthine
Synonyms:Xanthine;16819-86-6;1H-Purine-2,6-diol;1H-Purine-2,6-dione, 3,7-dihydro-;2,6(1,3)-Purinedion;2,6-Dioxo-1,2,3,6-tetrahydropurine;2,6-Dioxopurine;28522-58-9;3,7-Dihydro-1H-purine-2,6-dione;33669-67-9;42911-15-9;6050-36-8;6053-41-4;69-89-6;9H-Purine-2,6-(1H,3H)-dione;9H-Purine-2,6-diol;AI3-52268;CCRIS 994;EINECS 200-718-6;EPA Pesticide Chemical Code 116900;Isoxanthine;NSC 14664;Pseudoxanthine;Purine-2(3H),6(1H)-dione;Purine-2,6-(1H,3H)-dione;Purine-2,6-diol;USAF CB-17;XAN;XANTHINE;Xanthic oxide;Xanthin;Xanthine (VAN) (8CI);3,7-dihydropurine-2,6-quinone;3,7-dihydropurine-2,6-dione;HMDB00292;;2,6-Dihydroxypurine;9H-Purine-2,6(1H,3H)-dione;Dioxopurine;Purine-2,6(1H,3H)-dione;2,6-dihydroxypurin;1-H-purine-2,6-dione, 3,7-dihydro(9CI)
Molecular Weight:152.11086
Formula:C5H4N4O2
CAS:16819-86-6;28522-58-9;33669-67-9;42911-15-9;6050-36-8;6053-41-4;69-89-6
Isomeric SMILES:C1=NC2=C(N1)C(=O)NC(=O)N2
Canonical SMILES:C1=NC2=C(N1)C(=O)NC(=O)N2
InChI:InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
Experimental Water Solubility:0.069 mg/mL at 16 oC [MERCK INDEX [1996)]; 9.5 mg/mL (sodium salt, HMP experimental]
Predicted Water Solubility:5.02 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.73 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.64 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00385
PubChem SID:149179
PubChem CID:1188
ChemIDplus:000069896
CHEBI:17712
HMDB:|HMDB00292|
PDB Component ID:|XAN|
MetaCyc ID:|XANTHINE|
UM-BBD ID:
BMRB ID:|xanthine|

NMR related

MMCD Experimental_NMR: expnmr_00129 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00292||

HMDB_PREDICTED_HNMR: HMDB00292 ||

HMDB_PREDICTED_CNMR: HMDB00292 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311119,7,411144.5142.249N_AN_A
2C4151514,13,922114.5113.850N_AN_A
3C4141415,10,733164.0152.897N_AN_A
4C4131315,8,644155.0160.538N_AN_A
5C4121210,8,555151.5153.118N_AN_A
6N9911,15,266N_A153.976N_AN_A
7N101014,12,388N_A123.359N_AN_A
8N8813,12,199N_A161.861N_AN_A
9N7711,1477N_A262.308N_AN_A
10O66131010N_AN_AN_AN_A
11O55121111N_AN_AN_AN_A
12H4411N_AN_A8.318.480N_AN_A
13H229N_AN_A13.49.398N_AN_A
14H3310N_AN_A6.07.179N_AN_A
15H118N_AN_A10.957.091N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00292||

C12N14 Mass data:152.033425393
C13N14 Mass data:157.050199582
C12N15 Mass data:156.021564966
C13N15 Mass data:161.038339155

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bps; bsu; bth; btk; buc; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; chy; cje; cjk; cjr; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; d; nb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hin; hit; hm; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mbo; mca; mfl; mga; mge; mhj; mhp; mhy; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; par; pfa; pfl; pgi; pha; plu; pmu; ppr; ppu; psb; psp; ps; pto; 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; tbr; tcr; tde; tfu; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vf; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; ana; art; azo; bam; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; chu; cno; cpf; cph; cpr; csa; cya; cyb; dcnb; dde; dge; dre; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hma; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mag; mav; mcp; mes; mgm; mkm; mmc; msm; mta; mva; mxa; nca; nha; nmu; pat; pca; pcr; pde; pen; pfo; plt; pna; pol; pst; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sao; sat; saz; sbo; sdn; sdy; sfr; sfu; sgl; she; shm; shn; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syg; tbd; tdn; ter; vfi; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bbur139; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cper1502; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; nmen491; nmen65699; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; pcar338963; pchl-e25-01; pflu205922; pfur186497; pgin242619; phal326442; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; styp99287; taci2303; tden243275; tden292415; tden326298; telo197221; tkod69014; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bch; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; ckl; cmi; csc; cth; deb; dno; dpkn; drm; dsy; ecv; ent; fjo; fno; fps; ftw; gga; gur; har; hip; hiq; kra; lbu; llm; lre; maq; mbb; mfa; mgi; mjl; mms; mmw; mpt; nis; nmc; oan; pap; pau; pic; pla; pmy; ppd; ppf; rrs; rsh; rsq; sah; saj; sbl; sbm; sde; sen; sfv; slo; smd; spc; spf; spu; ssa; stp; sun; swi; tan; tet; tme; tpt; vco; vei; xau; xom; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: