Standard Compound Records

Database Entry: cq_01010

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Allantoin;5-Ureidohydantoin;Glyoxyldiureide
Synonyms:Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(2,5-Dioxo-4-imidazolidinyl)urea;37305-69-4;5-25-15-00338 (Beilstein Handbook Reference);5-Ureido-2,4-imidazolidindion;5377-33-3;58308-55-7;97-59-6;AI3-15281;ALLANTOIN;AVC/Dienestrolcream;Alantan;Allantoin [USAN:BAN];Allantol;BRN 0102364;CCRIS 1958;Caswell No. 024;Cordianine;Cutemol emollient;EINECS 202-592-8;EPA Pesticide Chemical Code 085701;Glyoxyldiureid;Hydantoin, 5-ureido-;NSC 7606;Sebical;Uniderm A;Urea, (2,5-dioxo-4-imidazolidinyl)-;(2,5-dioxoimidazolidin-4-yl)urea;HMDB00462;
Molecular Weight:158.11544
Formula:C4H6N4O3
CAS:37305-69-4;5377-33-3;58308-55-7;97-59-6
Isomeric SMILES:C1(C(=O)NC(=O)N1)NC(=O)N
Canonical SMILES:C1(C(=O)NC(=O)N1)NC(=O)N
InChI:InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
Experimental Water Solubility:5.26 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.74 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.95 [Predicted by ALOGPS]; -2 [Predicted by PubChem via XLOGP]; -3.14 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01551
PubChem SID:150402
PubChem CID:204
ChemIDplus:000097596
CHEBI:15676
HMDB:|HMDB00462|
PDB Component ID:
MetaCyc ID:|ALLANTOIN||R--ALLANTOIN|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00397 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00462||

HMDB_EXPERIMENTAL_HSQC: HMDB00462||

HMDB_PREDICTED_HNMR: HMDB00462 ||

HMDB_PREDICTED_CNMR: HMDB00462 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O981699N_AN_AN_AN_A
2C416159,17,1122170.5N_AN_AN_A
3C3171616,13,12,61172.0N_AN_AN_A
4N131217,15,577N_AN_AN_AN_A
5C4151413,8,1144157.0N_AN_AN_A
6O87151111N_AN_AN_AN_A
7N111016,15,388N_AN_AN_AN_A
8N121117,14,466N_AN_AN_AN_A
9C4141312,7,1033162.5N_AN_AN_A
10O76141010N_AN_AN_AN_A
11N10914,1,255N_AN_AN_AN_A
12H6517N_AN_A6.64N_AN_AN_A
13H5413N_AN_A6.0N_AN_AN_A
14H3211N_AN_A11.1N_AN_AN_A
15H4312N_AN_A6.0N_AN_AN_A
16H1110N_AN_A6.2N_AN_AN_A
17H2110N_AN_A6.2N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00462||

C12N14 Mass data:158.04399008
C13N14 Mass data:162.057409431
C12N15 Mass data:162.032129653
C13N15 Mass data:166.045549004

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; asp62977; asp76114; avar240292; bbac264462; bbro518; bflo203907; bfra295405; bhal86665; bjap224911; blic279010; bmal243160; bpar519; bper520; bpse28450; bsub1423; bsui204722; bthe226186; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cper1502; cvio243365; ecol83334-1; fnuc190304; gkau235909; gvio251221; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; iloi283942; laci272621; linn1642; llac1360; lmon169963; lmon265669; lpne272624; lxyl281090; mcap243233; mkan190192; mlot381; mpen28227; mtbcdc; mtbrv; mxan246197; neur228410; nfar247156; nmul323848; nwin323098; pacn267747; paer287; parc259536; pcar338963; pfa; pfur186497; plum243265; pmar167539; pmar59919; pmar74547; ppro298386; ptor263820; reut264198; saur158878; saur158879; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; sone211586; spom246200; spyo160490; ssol2287; ssp1131-1; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; tcru317025; tden292415; telo197221; tten119072; tvol50339; uure2130; vfis312309; vvul216895; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes632; ypse273123; meta
Location:Fridge C UW Box 2 D4
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_01468||cq_01469|
Comments: drug