Standard Compound Records

Database Entry: cq_00273

2D-Structure

3D-Structure

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Basic Information

Name:Cytosine
Synonyms:Cytosine;118511-36-7;14987-28-1;2(1H)-Pyrimidinone, 4-amino-;26661-23-4;4-Amino-2(1H)-pyrimidinone;4-Amino-2-hydroxypyrimidine;504-05-2;66322-75-6;71-30-7;AI3-52281;CYTOSINE;Cyt;Cytosinimine;EINECS 200-749-5;NSC 27787;4-amino-3H-pyrimidin-2-one;HMDB00630;;4-Amino-2-oxo-1,2-dihydropyrimidine;4-Aminouracil
Molecular Weight:111.102
Formula:C4H5N3O
CAS:118511-36-7;14987-28-1;26661-23-4;504-05-2;66322-75-6;71-30-7
Isomeric SMILES:C1=C(NC(=O)N=C1)N
Canonical SMILES:C1=C(NC(=O)N=C1)N
InChI:InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
Experimental Water Solubility:8.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:30.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.73 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.93 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00380
PubChem SID:149206
PubChem CID:597
ChemIDplus:000071307
CHEBI:16040
HMDB:|HMDB00630|
PDB Component ID:
MetaCyc ID:|CYTOSINE|
UM-BBD ID:
BMRB ID:|cytosine|

NMR related

MMCD Experimental_NMR: expnmr_00149 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00630||

HMDB_EXPERIMENTAL_CNMR: HMDB00630||

HMDB_EXPERIMENTAL_HSQC: HMDB00630||

HMDB_PREDICTED_HNMR: HMDB00630 ||

HMDB_PREDICTED_CNMR: HMDB00630 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121111,13,51192.9N_AN_AN_A
2C3111012,7,422164.0N_AN_AN_A
3C4131212,9,833152.5N_AN_AN_A
4C41097,9,644156.0N_AN_AN_A
5N7611,1066N_AN_AN_AN_A
6N9813,10,377N_AN_AN_AN_A
7N8713,1,255N_AN_AN_AN_A
8O651088N_AN_AN_AN_A
9H5412N_AN_A3.27N_AN_AN_A
10H4311N_AN_A7.5N_AN_AN_A
11H329N_AN_A8.0N_AN_AN_A
12H118N_AN_A6.49N_AN_AN_A
13H218N_AN_A6.49N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00630||

C12N14 Mass data:111.043261798
C13N14 Mass data:115.056681149
C12N15 Mass data:114.034366478
C13N15 Mass data:118.047785829

Miscellanea

Order_Status:DONE
Organism:ago; ama; ava; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bfl; bha; bja; bld; bli; blo; bma; bme; bps; bsu; btk; cac; cal; cgb; chy; cpe; ctc; daga; dame; dar; dcgr; ddha; dkla; dkwa; dncr; dra; dsba; dsmi; dspd; dyli; eath; ecc; ece; ecj; ecn; eco; ecs; efa; ehvu; eppa; gka; gox; gvi; lic; lil; lin; lla; lmf; l; o; mac; map; mca; mhy; mlo; mma; mmy; nma; nph; oih; pae; par; pfl; pma; pmm; pmn; pmt; pmu; ppr; ppu; psp; rba; rco; reu; rfe; rso; rty; sac; sai; sam; sar; sas; sau; sav; sce; sec; sep; ser; sil; sme; smu; spn; spr; spt; sso; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tde; tfu; tma; tpv; vfi; vpa; vvu; vvy; y; e; ypk; ypm; yps; zmo; hsa; aau; aha; ana; art; ayw; azo; bmf; bpm; bpn; bte; btl; bxe; cch; chu; cpf; cpr; csa; cya; cyb; dcin; dcnb; dfru; dps; dtni; eci; ecp; emte; fra; hch; hwa; ko; ldb; lmo; lsa; lwe; mcp; mge; msm; mta; mxa; nca; pat; pca; pen; pfo; pmi; ppd; rbe; rde; reh; ret; rha; rle; rsp; saa; sab; sak; sao; she; shm; shw; sma; son; spd; sru; swo; syd; sye; syf; syg; tbd; tdn; tel; wsu; xac; xcb; xcc; xcv; xoo; ypa; ype; ypn; aaeo63363; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; 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; ddes207559; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hinf281310; hinf71421; hmar272569; hpy; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; llac1360; 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; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; 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; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; zmob264203; afm; aor; aph; bay; bcy; bml; bmn; bpd; bpl; cba; cbf; cbh; cbo; cdf; ckl; cth; drm; ech; ecv; jan; kra; llm; lre; mbn; mbu; mem; mmq; mms; msi; nmc; ots; pau; pic; pmb; pmc; pme; pmf; pmg; psb; pst; rci; rme; sah; saj; sbl; sbm; sbo; sdy; sen; sfl; sfv; sfx; shn; sit; spc; ssa; ssn; syr; syx; tme; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_03098|
Comments: