Standard Compound Records

Database Entry: cq_00193

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Hypoxanthine;Purine-6-ol
Synonyms:Hypoxanthine;Purine-6-ol;1,7-Dihydro-6H-purin-6-one;184856-40-4;25991-07-5;25991-08-6;25991-09-7;39464-15-8;39464-17-0;3H-Purin-6-ol;480-99-9;6(1H)-Purinone;6-Hydroxy-1H-purine;6-Hydroxypurine;6-Oxopurine;6535-89-3;68-94-0;6H-Purin-6-one, 1,7-dihydro-;9H-Purin-6(1H)-one;9H-Purin-6-ol;9H-Purin-6-ol (VAN);AI3-52242;EINECS 200-697-3;HX;HYPOXANTHINE;Hypoxanthine (VAN) (8CI);Hypoxanthine enol;NSC 14665;Purin-6(1H)-one;Purin-6(3H)-one;Purin-6-ol;Sarcine;Sarkin;Sarkine;3,7-dihydropurin-6-one;HMDB00157;;1,7-Dihydro-6H-purine-6-one;1H,7H-Hypoxanthine;4-Hydroxy-1H-purine;7H-Purin-6-ol
Molecular Weight:136.11146
Formula:C5H4N4O
CAS:184856-40-4;25991-07-5;25991-08-6;25991-09-7;39464-15-8;39464-17-0;480-99-9;6535-89-3;68-94-0
Isomeric SMILES:C1=NC2=C(N1)C(=O)N=CN2
Canonical SMILES:C1=NC2=C(N1)C(=O)N=CN2
InChI:InChI=1/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Experimental Water Solubility:0.7 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 5 mg/mL [HMP experimental]
Predicted Water Solubility:2.18 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.11 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.74 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00262
PubChem SID:149159
PubChem CID:790
ChemIDplus:000068940
CHEBI:17368
HMDB:|HMDB00157|
PDB Component ID:|HPA|
MetaCyc ID:|HYPOXANTHINE|
UM-BBD ID:
BMRB ID:|hypoxanthine|

NMR related

MMCD Experimental_NMR: expnmr_00062 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00157||

HMDB_PREDICTED_HNMR: HMDB00157 ||

HMDB_PREDICTED_CNMR: HMDB00157 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311117,9,411144.5139.755N_AN_A
2C310106,8,322163.0146.792N_AN_A
3C4141413,12,933116.0121.500N_AN_A
4C4131314,7,844164.0147.907N_AN_A
5C4121214,6,555156.5168.087N_AN_A
6N7711,1377N_A261.892N_AN_A
7N6610,1299N_A299.388N_AN_A
8N9911,14,266N_A154.780N_AN_A
9N8810,13,188N_A135.495N_AN_A
10O55121010N_AN_AN_AN_A
11H4411N_AN_A8.318.559N_AN_A
12H3310N_AN_A7.59.633N_AN_A
13H229N_AN_A13.49.647N_AN_A
14H118N_AN_A4.08.411N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00157||

C12N14 Mass data:136.038510771
C13N14 Mass data:141.05528496
C12N15 Mass data:140.026650344
C13N15 Mass data:145.043424533

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbu; 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; cjk; cme; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; di; 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; 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; nfa; ngo; nma; nme; noc; nph; oih; pab; pac; pae; par; pfa; pfl; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; 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; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; 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; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cno; cpf; cph; cpr; csa; cya; cyb; dcnb; dde; ddi; dge; dre; dsy; dvl; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hne; hpa; hso; hwa; jan; ko; ldb; lma; lsa; lsl; lwe; mav; mbu; mcp; mes; mgm; mhu; mkm; mmc; msm; mst; mta; mtp; mva; mxa; nca; nmu; pat; pca; pcr; pde; pen; pfo; pin; plt; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpc; 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; tbd; ter; xla; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsp107806; bsub1423; bsui204722; bthe226186; cace1488; caulo; cbur227377; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cper1502; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; ddes207559; deth61435; dpsy177439; dvul882; 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; lxyl281090; mace188937; mbar269797; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; ngon242231; nmen491; nmen65699; noce323261; nsp103690; oihe182710; pacn267747; paer178306; paer287; parc259536; pcar338963; pfur186497; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; psp117; psp264201; ptor263820; reut264198; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp84588; sthe264199; sthe292459; sthe299768; taci2303; 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; acr; afm; afw; amt; ani; aor; apl; asu; bay; bbt; bcy; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbe; cbf; cbh; cbo; ccv; cdf; cfa; ckl; csc; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftw; gga; gur; hip; hiq; kra; lbu; llm; lre; mae; maq; mbb; mbn; mem; mfa; mgi; mjl; mla; mmr; mms; mmw; mpt; msi; nha; nmc; oan; pap; pau; pla; pmy; ppd; ppf; rci; rpd; rrs; rsh; rsq; sah; saj; sbl; sbm; sde; sen; sfv; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; tan; tet; tme; tpt; vco; vei; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: