Standard Compound Records

Database Entry: cq_00913

2D-Structure

3D-Structure

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Basic Information

Name:3'-AMP;3'-Adenylic acid;3'-Adenosine monophosphate;Adenosine-3'-monophosphate;Adenosine 3'-phosphate;AMP 3'-phosphate
Synonyms:3'-AMP;3'-Adenylic acid;3'-Adenosine monophosphate;Adenosine-3'-monophosphate;Adenosine 3'-phosphate;AMP 3'-phosphate;4-26-00-03607 (Beilstein Handbook Reference);84-21-9;Adenosine 3'-monophosphate;Adenosine 3'-phosphate monohydrate;Adenosine-3'-monophosphoric acid;Adenosine-3'-phosphate;BRN 0054478;EINECS 201-521-8;NSC 210570;Synadenylic acid;Yeast adenylic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonic acid;[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxyphosphonic acid
Molecular Weight:347.221221
Formula:C10H14N5O7P
CAS:84-21-9
Isomeric SMILES:C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O
Canonical SMILES:C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O
InChI:InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Experimental Water Solubility:500 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.47 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01367
PubChem SID:671194
PubChem CID:41211
ChemIDplus:000084219
CHEBI:28931
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-3706|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00415 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3272322,23,722152.5N_AN_AN_A
2C3282424,26,833140.5N_AN_AN_A
3C2322835,16,9,101161.4N_AN_AN_A
4C4312729,30,2455119.5N_AN_AN_A
5C4292531,25,2288156.0N_AN_AN_A
6C4302631,23,2699150.0N_AN_AN_A
7C3353132,36,20,134481.4N_AN_AN_A
8C3343036,33,17,126671.1N_AN_AN_A
9C3363235,34,21,147774.9N_AN_AN_A
10C3332934,26,20,11101090.6N_AN_AN_A
11N252129,5,61111N_AN_AN_AN_A
12N221827,291212N_AN_AN_AN_A
13N231927,301313N_AN_AN_AN_A
14N242028,311414N_AN_AN_AN_A
15N262228,30,331515N_AN_AN_AN_A
16O161332,11616N_AN_AN_AN_A
17O171434,21717N_AN_AN_AN_A
18O181537,31818N_AN_AN_AN_A
19O191537,41918N_AN_AN_AN_A
20O1512372018N_AN_AN_AN_A
21O201635,332121N_AN_AN_AN_A
22O211736,372222N_AN_AN_AN_A
23P373318,19,15,212323N_AN_AN_AN_A
24H9732N_AN_A3.535N_AN_AN_A
25H10732N_AN_A3.785N_AN_AN_A
26H131035N_AN_A3.91N_AN_AN_A
27H12934N_AN_A3.66N_AN_AN_A
28H141136N_AN_A3.65N_AN_AN_A
29H11833N_AN_A6.03N_AN_AN_A
30H7527N_AN_A8.16N_AN_AN_A
31H8628N_AN_A8.68N_AN_AN_A
32H5425N_AN_A6.51N_AN_AN_A
33H6425N_AN_A6.51N_AN_AN_A
34H1116N_AN_A4.78N_AN_AN_A
35H2217N_AN_A4.81N_AN_AN_A
36H3318N_AN_A2.0N_AN_AN_A
37H4319N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:347.06308434
C13N14 Mass data:357.096632718
C12N15 Mass data:352.048258806
C13N15 Mass data:362.081807184

Miscellanea

Order_Status:DONE
Organism:atc; atu; baa; ban; bar; bat; bca; bce; bcz; bfs; bld; bli; bma; bps; bsu; bth; btk; bur; cac; cpe; ctc; cvi; dame; dbmo; dfru; dra; eca; ecc; ece; ecj; eco; ecs; emtr; gka; hin; hit; hma; hpj; hpy; lpl; map; mlo; mmo; msu; nph; pac; pgi; plu; pmu; ppr; rso; sag; sak; san; sco; sec; sfl; sfx; sil; sma; sme; son; spt; stc; stl; stm; stt; sty; tde; tte; vch; vfi; vpa; vvu; vvy; ype; ypk; yps; abo; aha; bfr; bpm; bte; btl; cff; chy; cya; cyb; eci; ecp; emte; hac; hpa; hwa; ko; rde; ret; rle; rme; rsp; saa; sab; sbo; sdy; she; shm; ssn; sus; ypa; ypm; ypn; apl; asu; bml; bmn; bmv; bov; cbd; ccv; cha; dge; ecv; hip; hiq; kra; llm; mmw; mxa; pap; sde; sdn; sfv; shn; sit; ssa; vco; ypi
Location:Fridge C UW Box 2 A1
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: