Standard Compound Records

Database Entry: cq_00212

2D-Structure

3D-Structure

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Basic Information

Name:Inosine
Synonyms:Inosine;12712-98-0;132953-54-9;28861-88-3;4181-51-5;58-63-9;9-beta-D-Ribofuranosylhypoxanthine;AI3-52241;Atorel;EINECS 200-390-4;HXR;Hypoxanthine D-riboside;Hypoxanthine nucleoside;Hypoxanthine ribonucleoside;Hypoxanthine riboside;Hypoxanthine, 9-beta-D-ribofuranosyl-;Hypoxanthosine;INO;INO 495;INOSINE;Inosina [INN-Spanish];Inosine [INN:JAN];Inosinum [INN-Latin];NSC 20262;Oxiamin;Panholic-L;Pantholic-L;Ribonosine;Selfer;Trophicardyl;beta-D-Ribofuranoside, hypoxanthine-9;beta-Inosine;9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one;9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;9-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one;HMDB00195;;(-)-Inosine;1,9-Dihydro-9-beta-D-ribofuranosyl-6H-purin-6-one;1,9-dihydro-9-b-D-ribofuranosyl-6H-Purin-6-one;9-b-D-Ribofuranosylhypoxanthine;9-b-D-ribofuranosyl-Hypoxanthine;9-beta-D-ribofuranosyl-Hypoxanthine;9beta-D-Ribofuranosylhypoxanthine;Hypoxanthine 9-beta-D-ribofuranoside;Hypoxanthine-9-D-ribofuranoside;Hypoxanthine-9-beta-D-ribofuranoside;Indole-3-carboxaldehyde;Inosie;beta-D-Ribofuranoside hypoxanthine-9;hypoxanthine-9 beta-D-Ribofuranoside;hypoxanthine-ribose;iso-prinosine;riboxine;9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
Molecular Weight:268.22608
Formula:C10H12N4O5
CAS:12712-98-0;132953-54-9;28861-88-3;4181-51-5;58-63-9
Isomeric SMILES:C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
Canonical SMILES:C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O
InChI:InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:15.8 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 35 mg/mL [HMP experimental]
Predicted Water Solubility:14.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.74 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00294
PubChem SID:148876
PubChem CID:6021
ChemIDplus:000058639
CHEBI:17596
HMDB:|HMDB00195|
PDB Component ID:|NOS|
MetaCyc ID:|INOSINE|
UM-BBD ID:
BMRB ID:|inosine|

NMR related

MMCD Experimental_NMR: expnmr_00065 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00195||

HMDB_EXPERIMENTAL_HSQC: HMDB00195||

HMDB_PREDICTED_HNMR: HMDB00195 ||

HMDB_PREDICTED_CNMR: HMDB00195 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222120,18,522163.0143.372N_AN_A
2C3232219,21,633144.5132.775N_AN_A
3C2272631,14,7,81161.667.065N_AN_A
4C4252426,24,1955117.0131.990N_AN_A
5C4262525,20,2188149.5142.118N_AN_A
6C4242325,18,1399156.5169.585N_AN_A
7C3313027,30,17,124484.193.203N_AN_A
8C3302931,29,16,116675.575.661N_AN_A
9C3292830,28,15,107774.285.547N_AN_A
10C3282729,21,17,9101083.396.106N_AN_A
11N201922,26,41111N_A128.192N_AN_A
12N181722,241212N_A307.329N_AN_A
13N191823,251313N_A293.236N_AN_A
14N212023,26,281414N_A165.821N_AN_A
15O141327,11515N_AN_AN_AN_A
16O161530,31616N_AN_AN_AN_A
17O151429,21717N_AN_AN_AN_A
18O1312241818N_AN_AN_AN_A
19O171631,281919N_AN_AN_AN_A
20H7727N_AN_A3.5354.388N_AN_A
21H8727N_AN_A3.7854.948N_AN_A
22H121131N_AN_A3.915.997N_AN_A
23H111030N_AN_A3.655.265N_AN_A
24H10929N_AN_A3.665.286N_AN_A
25H9828N_AN_A6.037.072N_AN_A
26H5522N_AN_A7.59.353N_AN_A
27H6623N_AN_A8.158.498N_AN_A
28H4420N_AN_A4.09.129N_AN_A
29H1114N_AN_A4.780.427N_AN_A
30H3316N_AN_A4.812.838N_AN_A
31H2215N_AN_A4.811.129N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00195||

C12N14 Mass data:268.080769517
C13N14 Mass data:278.114317895
C12N15 Mass data:272.068909089
C13N15 Mass data:282.102457467

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; bmb; bme; bms; bpa; bpe; bps; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cpe; cps; ctc; cte; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfr; dkla; dkwa; dmgr; dncr; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eca; ecc; ece; ecj; eco; ecs; efa; egma; egra; ehi; ehvu; elco; eles; emtr; eosa; epta; esof; etae; ezma; fnu; ftu; gka; gox; hdu; hin; hit; hma; hpj; hpy; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; m; o; mca; mfl; mga; mge; mhj; mhp; mhy; mle; mlo; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; nfa; nph; oih; pac; pae; pfa; pfl; pgi; pha; 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; s; a; 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; 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; bmf; 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; dcnb; dde; deh; det; dfru; dge; dme; dps; dsy; dvl; eath; eba; ebna; ech; eci; ecn; ecp; ecsi; ecsv; egar; eli; elsa; emte; epba; eppa; erg; eru; erw; esbi; esja; espu; estu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gsu; gvi; hac; hal; hch; hhe; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mac; mag; maq; mav; mba; mbo; 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; 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; sma; spd; sph; spi; spj; spk; sru; ssn; sus; syc; syd; sye; syf; syg; syn; syw; tcx; tdn; tel; ter; tko; wbm; wbr; wol; xac; xcb; xcc; xfa; xft; xla; xom; xoo; xtr; ypa; ypn; aaeo63363; afer243159; 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; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mcap243233; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; neur228410; nfar247156; nmen491; nmen65699; noce323261; npha348780; 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; 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; 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; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_17522|
Comments: