Standard Compound Records

Database Entry: cq_00326

2D-Structure

3D-Structure

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Basic Information

Name:Purine
Synonyms:Purine;120-73-0;1H-Purine;1H-Purine (9CI);3,5,7-TRIAZAINDOLE;6H-Imidazo(4,5-d)pyrimidine;7H-Imidazo(4,5-d)pyrimidine;7H-Purine;9H-Purine;9H-Purine (VAN);AI3-50208;EINECS 204-421-2;Imidazo(4,5-d)pyrimidine;Isopurine;NSC 753;X 128;beta-Purine;7H-purine;HMDB01366;;1,3,7-Trimethyl-2,6-dioxopurine;1,3,7-Trimethylxanthine;3,7-dihydro-1,3,7-trimethyl-1H-Purine-2,6-dione;6H-Imidazo[4,5-d]pyrimidine;7-Methyltheophylline;Caffedrine;Caffein;Cafipel;Coffeine;DHCplus;Dasin;Dexitac;Diurex;Durvitan;Guaranine;Hycomine;Koffein;Mateina;Methyltheobromine;Miudol;No-Doz;Phensal;Propoxyphene Compound 65;{6H-Imidazo[4,5-d]pyrimidine};{7H-Imidazo[4,} 5-d]pyrimidine;{Imidazo[4,5-d]pyrimidine}
Molecular Weight:120.11206
Formula:C5H4N4
CAS:120-73-0
Isomeric SMILES:C1=C2C(=NC=N1)N=CN2
Canonical SMILES:C1=C2C(=NC=N1)N=CN2
InChI:InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Experimental Water Solubility:500.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:54 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.37 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.18 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00465
PubChem SID:151598
PubChem CID:1044
ChemIDplus:000120730
CHEBI:17258
HMDB:|HMDB01366|
PDB Component ID:
MetaCyc ID:|Purine-Related||PURINE-RING||PURINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00341 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01366||

HMDB_EXPERIMENTAL_CNMR: HMDB01366||

HMDB_EXPERIMENTAL_HSQC: HMDB01366||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111113,5,411159.0N_AN_AN_A
2C310108,7,333135.5N_AN_AN_A
3C3995,6,222157.0N_AN_AN_A
4C4131311,12,844122.5N_AN_AN_A
5C4121213,7,655152.0N_AN_AN_A
6N8810,13,177N_AN_AN_AN_A
7N5511,966N_AN_AN_AN_A
8N7710,1299N_AN_AN_AN_A
9N669,1288N_AN_AN_AN_A
10H4411N_AN_A8.78N_AN_AN_A
11H3310N_AN_A7.7N_AN_AN_A
12H229N_AN_A9.26N_AN_AN_A
13H118N_AN_A13.4N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01366||

C12N14 Mass data:120.043596149
C13N14 Mass data:125.060370338
C12N15 Mass data:124.031735722
C13N15 Mass data:129.048509911

Miscellanea

Order_Status:DONE
Organism:hsa; aaeo63363; afer243159; aful2234; amar234826; anae240017; aper56636; apha212042; asp62977; asp76114; avar240292; babo262698; bant191218; baph198804; baph224915; bbac264462; bbro518; bbur139; bflo203907; bfra295405; bgar290434; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; 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; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecan269484; echa205920; ecol83334-1; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; mgal233150; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nsp103690; nwin323098; oihe182710; pacn267747; paer178306; paer287; parc259536; past100379; pcar338963; pfa; pfur186497; pgin242619; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; 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; stok111955; taci2303; tcru317025; 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; ecar218491; meta; msme246196; psyr223283; styp99287
Location:Fridge C UW Box 1 D6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: