Standard Compound Records

Database Entry: cq_00242

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Deoxyguanosine;2'-Deoxyguanosine
Synonyms:Deoxyguanosine;2'-Deoxyguanosine;38559-49-8;2-amino-9-[(2R,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one;2-amino-9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;2-amino-9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one;HMDB00085;;2'-deoxy-Guanosine;2-Deoxyguanosine;9-(2-Deoxy-b-D-erythro-pentofuranosyl)guanine;9-(2-deoxy-b-D-erythro-pentofuranosyl)-Guanine;Desoxyguanosine;Guanine deoxy nucleoside;Guanine deoxyriboside;2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one
Molecular Weight:267.24132
Formula:C10H13N5O4
CAS:38559-49-8;961-07-9
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)O
Canonical SMILES:C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O
InChI:InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:12.0 mg/mL [MEYLAN,WM et al. (1996)]; 12.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.30 [BALZARINI,JM ET AL. (1989)]
Predicted LogP(octanol-water):-1.44 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00330
PubChem SID:765278
PubChem CID:187790
ChemIDplus:038559498
CHEBI:17172
HMDB:|HMDB00085|
PDB Component ID:
MetaCyc ID:|DEOXYGUANOSINE|
UM-BBD ID:
BMRB ID:|2_deoxyguanosine|

NMR related

MMCD Experimental_NMR: expnmr_00003 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00085||

HMDB_EXPERIMENTAL_HSQC: HMDB00085||

HMDB_PREDICTED_HNMR: HMDB00085 ||

HMDB_PREDICTED_CNMR: HMDB00085 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232018,22,633144.5133.792N_AN_A
2C2292631,30,9,101140.845.482N_AN_A
3C2282532,15,7,82261.367.132N_AN_A
4C4262327,24,1877117.0130.131N_AN_A
5C4272426,21,2288149.5141.358N_AN_A
6C4242126,19,1499156.5169.121N_AN_A
7C4252220,21,191010153.5152.103N_AN_A
8C3312829,32,16,124470.979.190N_AN_A
9C3302729,22,17,116676.297.299N_AN_A
10C3322928,31,17,135590.394.066N_AN_A
11N201725,3,41111N_A71.382N_AN_A
12N211827,25,51313N_A113.779N_AN_A
13N181523,261212N_A294.473N_AN_A
14N191624,251414N_A255.177N_AN_A
15N221923,27,301515N_A166.660N_AN_A
16O151228,11616N_AN_AN_AN_A
17O161331,21717N_AN_AN_AN_A
18O1411241818N_AN_AN_AN_A
19O171430,321919N_AN_AN_AN_A
20H9729N_AN_A2.3152.691N_AN_A
21H10729N_AN_A2.5653.817N_AN_A
22H7628N_AN_A3.5354.891N_AN_A
23H8628N_AN_A3.7854.512N_AN_A
24H12931N_AN_A3.574.973N_AN_A
25H11830N_AN_A5.957.710N_AN_A
26H131032N_AN_A3.915.322N_AN_A
27H6523N_AN_A8.158.045N_AN_A
28H3320N_AN_A6.633.929N_AN_A
29H4320N_AN_A6.633.603N_AN_A
30H5421N_AN_A4.010.691N_AN_A
31H1115N_AN_A4.781.970N_AN_A
32H2216N_AN_A4.810.473N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00085||

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; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cac; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddpo; dfru; dkla; dkwa; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; ehi; eosa; erg; eru; erw; fnu; ftu; gka; gox; gsu; hdu; hin; hit; 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; hj; mhp; mhy; mja; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neu; nfa; nph; nwi; oih; pab; pac; pae; par; pcu; pfl; pfo; pfu; pgi; pha; pho; plu; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; ce; 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; syn; tbd; tde; tfu; tko; tma; tpa; tte; tth; ttj; twh; tws; uur; vch; vfi; vpa; vvu; vvy; wbm; wol; wsu; xcv; xoo; ype; ypk; ypm; yps; zmo; aae; aau; aav; aba; abo; ade; aeh; aha; ajs; ama; ana; aph; art; ath; azo; bch; bcn; bfr; bmf; bpm; bta; bte; btl; bxe; cab; cbu; cca; cch; cfe; cff; chu; chy; cje; cjr; cmu; cno; cpa; cpf; cpj; cpn; cpr; cpt; csa; cta; ctr; cya; cyb; dde; deh; det; dge; dme; dsy; dvl; eath; ebna; ech; eci; ecp; ecsi; ecsv; egar; egma; egra; ehvu; elco; eles; eli; elsa; emte; emtr; epba; eppa; epta; esbi; esja; esof; espu; estu; etae; ezma; fal; fra; ftf; fth; ftl; gbe; gfo; gme; gvi; hac; hal; hch; hhe; hma; hne; hpa; hso; hwa; jan; ko; ldb; lip; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhj; mhu; mka; mkm; mmc; msm; mst; mta; mva; mxa; nar; nca; net; ngo; nha; nma; nme; nmu; noc; nse; osa; pai; pat; pca; pcr; pde; pen; pin; plt; pma; pmi; pmm; pmn; pmt; pol; ptr; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sce; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; syc; syd; sye; syf; syg; syw; tcx; tdn; tel; ter; wbr; xac; xcb; xcc; xfa; xft; xla; xom; xtr; ypa; ypn; aaeo63363; afer243159; aful2234; anae240017; asp62977; asp76114; baph198804; baph224915; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpse28450; bqui283165; bsp107806; bsui204722; bthe226186; cace1488; caulo; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; cper1502; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; fnuc190304; frant; gmet269799; goxy290633; gsul35554; hduc233412; hinf281310; hinf71421; hpyl85963; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lxyl281090; mace188937; mbar269797; mlot381; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; paer287; parc259536; pcar338963; pfa; pfur186497; pgin242619; pint246198; plum243265; pmar167539; ppro298386; psp117; psp264201; ptor263820; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; sthe264199; sthe292459; sthe299768; tcru317025; tden292415; tkod69014; tten119072; tthe300852; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; acb; ace; afm; afw; amt; ang; ani; apl; bad; bam; bay; bbt; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cmi; cth; deb; dno; ecv; ent; fjo; fno; fps; ftw; gga; gur; har; hip; hiq; kra; lbu; llm; mbb; mem; mgi; mjl; mmr; mms; mmw; mmz; mpt; msi; mul; nis; oan; pap; pau; pla; pmb; pmc; pme; pmf; pmg; pmy; ppf; prw; rci; rpe; rsh; rsq; sbl; sbm; sde; sen; sfv; shn; slo; smd; spc; spf; spu; ssa; sun; swi; swo; syr; syx; tan; tet; tme; tpt; vco; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_13503|
Comments: