Standard Compound Records

Database Entry: cq_00259

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:dAMP;2'-Deoxyadenosine 5'-phosphate;2'-Deoxyadenosine 5'-monophosphate;Deoxyadenylic acid;Deoxyadenosine monophosphate
Synonyms:dAMP;2'-Deoxyadenosine 5'-phosphate;2'-Deoxyadenosine 5'-monophosphate;Deoxyadenylic acid;Deoxyadenosine monophosphate;2'-DEOXY-5'-ADENYLIC ACID;2'-Deoxy-5'-adenosine monophosphate;2'-Deoxy-AMP;2'-Deoxyadenosine 5'-(dihydrogen phosphate);2'-Deoxyadenosine monophosphate;2'-Deoxyadenylic acid;2'-dAMP;2922-74-9;29576-96-3;5'-Adenylic acid, 2'-deoxy- (9CI);653-63-4;75688-15-2;87578-08-3;Adenosine, 2'-deoxy-, 5'-(dihydrogen phosphate) (8CI);Deoxy-5'-adenylic acid;Deoxy-AMP;Deoxyadenosine 5'-monophosphate;Deoxyadenosine 5'-phosphate;EINECS 211-503-1;NSC 77680;NSC 82625;PdA (VAN);[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid;[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxyphosphonic acid;HMDB00905;
Molecular Weight:331.221821
Formula:C10H14N5O6P
CAS:2922-74-9;29576-96-3;653-63-4;75688-15-2;87578-08-3
Isomeric SMILES:C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
Canonical SMILES:C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
InChI:InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:2.75 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.44 [Predicted by ALOGPS]; -2.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00360
PubChem SID:155929
PubChem CID:12599
ChemIDplus:000653634
CHEBI:17713
HMDB:|HMDB00905|
PDB Component ID:|D5M|
MetaCyc ID:|DAMP|
UM-BBD ID:
BMRB ID:|dAMP|

NMR related

MMCD Experimental_NMR: expnmr_00252 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00905||

HMDB_EXPERIMENTAL_CNMR: HMDB00905||

HMDB_EXPERIMENTAL_HSQC: HMDB00905||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3262121,22,633152.5N_AN_AN_A
2C3272223,25,744140.5N_AN_AN_A
3C2322734,33,10,111140.0N_AN_AN_A
4C2312635,20,8,92262.0N_AN_AN_A
5C4302528,29,2388119.5N_AN_AN_A
6C4282330,24,2199156.0N_AN_AN_A
7C4292430,22,251010150.0N_AN_AN_A
8C3342932,35,16,135570.6N_AN_AN_A
9C3332832,25,19,127783.4N_AN_AN_A
10C3353031,34,19,146687.6N_AN_AN_A
11N241928,4,51111N_AN_AN_AN_A
12N211626,281212N_AN_AN_AN_A
13N221726,291313N_AN_AN_AN_A
14N231827,301414N_AN_AN_AN_A
15N252027,29,331515N_AN_AN_AN_A
16O161234,11616N_AN_AN_AN_A
17O171336,21717N_AN_AN_AN_A
18O181336,31817N_AN_AN_AN_A
19O1511361917N_AN_AN_AN_A
20O191433,352121N_AN_AN_AN_A
21O201531,362020N_AN_AN_AN_A
22P363117,18,15,202222N_AN_AN_AN_A
23H10732N_AN_A2.315N_AN_AN_A
24H11732N_AN_A2.565N_AN_AN_A
25H8631N_AN_A4.035N_AN_AN_A
26H9631N_AN_A4.285N_AN_AN_A
27H13934N_AN_A3.57N_AN_AN_A
28H12833N_AN_A5.95N_AN_AN_A
29H141035N_AN_A3.91N_AN_AN_A
30H6426N_AN_A8.16N_AN_AN_A
31H7527N_AN_A8.68N_AN_AN_A
32H4324N_AN_A6.51N_AN_AN_A
33H5324N_AN_A6.51N_AN_AN_A
34H1116N_AN_A4.81N_AN_AN_A
35H2217N_AN_A2.0N_AN_AN_A
36H3218N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00905||

C12N14 Mass data:331.068169718
C13N14 Mass data:341.101718096
C12N15 Mass data:336.053344184
C13N15 Mass data:346.086892562

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ama; ana; ape; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; cpv; cta; ctc; 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; eg; a; egra; ehan; ehi; ehvu; elco; eles; emtr; eosa; epba; eppa; epta; erg; eru; erw; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; 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; mhj; mhp; m; y; mja; mka; mle; mlo; mma; mmo; mmp; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mth; mtu; neq; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pcu; pfa; pfl; pfo; pfu; pgi; pha; pho; plu; pma; pmm; pmt; pmu; poy; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rsp; r; y; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; 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; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tbr; tcr; tde; tel; tfu; tko; tma; tpa; tpv; tte; tth; ttj; tvo; twh; tws; uur; v; h; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; aph; ayw; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bta; bte; btl; bxe; cch; cfe; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; dde; dge; dsy; ech; eci; ecp; ecsv; egma; eli; elsa; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; hwa; jan; ko; ldb; lip; lma; lsa; lsl; lwe; mag; maq; mav; mbu; mcp; mes; mfa; mgm; mhu; mhy; msm; mst; mta; mtp; mxa; nar; net; nha; nmu; nse; osa; pat; pca; pcr; pen; pin; pis; plt; pmi; pmn; pna; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rru; rty; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sth; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; vch; xla; xom; xtr; ypa; ypn; bmal243160; bpse28450; ecol83334-1; hduc233412; hinf281310; hinf71421; laci272621; lint189518; ljoh257314; nmen491; plum243265; sboy300268; sdys300267; sent209261; sent295319; sent90370; sfle198214; ypes187410; ypes632; ypse273123; acr; afm; afw; amt; ani; aor; apl; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfa; cha; ckl; cmi; cth; deb; dno; dpkn; drm; ecv; ent; fjo; fno; fps; ftn; ftw; gga; gur; har; hbu; hip; kpn; lbu; llm; lre; mbb; mbn; mem; mla; mmc; mmq; mmr; mms; mmw; mmz; mpt; msi; nis; nmc; oan; ots; pap; pas; pau; pcl; pic; pla; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; prw; pvi; rci; rpe; rsq; sbl; sbm; sen; sfv; shn; slo; smd; smr; spc; spf; spu; ssa; stp; sun; swi; syr; syx; tan; tet; tme; tpt; vco; vei; vok; xau; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_11708||cq_12788|
Comments: