Standard Compound Records

Database Entry: cq_00052

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:ITP;Inosine 5'-triphosphate;Inosine triphosphate;Inosine tripolyphosphate
Synonyms:ITP;Inosine 5'-triphosphate;Inosine triphosphate;Inosine tripolyphosphate;132-06-9;EINECS 205-046-7;INOSINE TRIPHOSPHATE;Inosine 5'-(tetrahydrogen triphosphate);[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;[[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;HMDB00189;;5'-ITP;5-ITP;Inosine 5;Inosine 5-triphopshate;Inosine triphosphic acid;[[[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
Molecular Weight:508.165783
Formula:C10H15N4O14P3
CAS:132-06-9
Isomeric SMILES:C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES:C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI:InChI=1/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:903.5 mg/mL [sodium salt, HMP experimental]
Predicted Water Solubility:10.7 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.26 [Predicted by ALOGPS]; -5.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00081
PubChem SID:151739
PubChem CID:8583
ChemIDplus:000132069
CHEBI:16039
HMDB:|HMDB00189|
PDB Component ID:
MetaCyc ID:|ITP|
UM-BBD ID:
BMRB ID:|ITP|

NMR related

MMCD Experimental_NMR: expnmr_00257 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00189||

HMDB_EXPERIMENTAL_HSQC: HMDB00189||

HMDB_PREDICTED_HNMR: HMDB00189 ||

HMDB_PREDICTED_CNMR: HMDB00189 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H141242N_AN_A3.65N_AN_AN_A
2H131141N_AN_A3.66N_AN_AN_A
3H151343N_AN_A3.91N_AN_AN_A
4H121040N_AN_A6.03N_AN_AN_A
5H10939N_AN_A4.035N_AN_AN_A
6H11939N_AN_A4.285N_AN_AN_A
7C3353231,33,933144.5N_AN_AN_A
8C3343130,32,822163.0N_AN_AN_A
9C4373436,38,3155117.0N_AN_AN_A
10C4363337,30,1699156.5N_AN_AN_A
11C4383537,32,3388149.5N_AN_AN_A
12C3423914,41,43,216675.3N_AN_AN_A
13C3413813,42,40,207773.9N_AN_AN_A
14C3434015,42,39,264481.2N_AN_AN_A
15C3403712,41,33,26101083.0N_AN_AN_A
16C2393610,11,43,271162.1N_AN_AN_A
17N312835,371313N_AN_AN_AN_A
18N302734,361212N_AN_AN_AN_A
19N322934,38,71111N_AN_AN_AN_A
20N333035,38,401414N_AN_AN_AN_A
21O1614361717N_AN_AN_AN_A
22O1715441818N_AN_AN_AN_A
23O1816452121N_AN_AN_AN_A
24O1917462323N_AN_AN_AN_A
25O262343,402626N_AN_AN_AN_A
26O211942,21515N_AN_AN_AN_A
27O201841,11616N_AN_AN_AN_A
28O222044,31918N_AN_AN_AN_A
29O232044,42018N_AN_AN_AN_A
30O242145,52221N_AN_AN_AN_A
31O252246,62423N_AN_AN_AN_A
32O272439,452525N_AN_AN_AN_A
33O282544,462727N_AN_AN_AN_A
34O292645,462828N_AN_AN_AN_A
35P444117,22,23,282929N_AN_AN_AN_A
36P454218,24,27,293030N_AN_AN_AN_A
37P464319,25,28,293131N_AN_AN_AN_A
38H9835N_AN_A8.15N_AN_AN_A
39H8734N_AN_A7.5N_AN_AN_A
40H7632N_AN_A4.0N_AN_AN_A
41H2221N_AN_A4.81N_AN_AN_A
42H1120N_AN_A4.81N_AN_AN_A
43H3322N_AN_A2.0N_AN_AN_A
44H4323N_AN_A2.0N_AN_AN_A
45H5424N_AN_A2.0N_AN_AN_A
46H6525N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:507.979760742
C13N14 Mass data:518.01330912
C12N15 Mass data:511.967900315
C13N15 Mass data:522.001448692

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bta; bth; btk; bur; cab; cal; cbu; cca; ccr; cdi; cef; cel; cfa; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; deh; det; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; ecn; eco; ecs; ecsi; ecu; efa; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; eq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfu; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; me; son; spa; spb; spn; spo; spr; spt; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tel; tfu; tko; tpa; tpv; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; art; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dvl; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; lma; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mva; mxa; nar; nca; neq; net; nha; nmu; nse; osa; pat; pca; pcr; pde; pen; pfo; pin; pis; plt; pmi; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; sme; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; syd; sye; syf; syg; tcx; tdn; ter; xla; xtr; ypa; ypn; acr; afm; afw; ani; aor; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbe; ccv; cfe; cha; cjd; cjj; ckl; cth; deb; dpkn; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftw; gga; gur; har; hbu; hip; hiq; kra; lip; lre; mae; mbb; mbn; mem; mgi; mjl; mmq; mms; mmw; mmz; mpt; mse; msi; mvn; nis; nmc; oan; ots; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rrs; rsh; rsq; sah; saj; sao; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spu; stp; sun; swi; syr; syx; tan; tet; tme; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: