Molecule

3'-AMP(2-)

AlkaPlorer ID: AK027398

Synonym: "adenosine 3'-monophosphate", "AMP 3'-phosphate", "adenine-3'-monophosphate (2-)", "Adenosine-3'-monophosphate", "3'-Adenosine monophosphate", "3'-adenylate", "3'-AMP", "3'-Adenylic acid", 'synadenylic acid', "Adenosine 3'-phosphate"

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Structure

SMILES: NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)C2=NC=N1

InChI: InChI=1S/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

InChIKey: LNQVTSROQXJCDD-KQYNXXCUSA-N

Reference

Physiological and environmental parameters associated with mass spectrometry-based salivary metabolomic profiles

PubChem CID: 175891266

CAS: 84-21-9

LOTUS: LTS0163170

SuperNatural Ⅲ: SN0210508-03

NPASS: NPC85689

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pinus parviflora	Pinus	Pinaceae	Pinales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Heliotropium indicum	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Lactobacillus acidophilus	Lactobacillus	Lactobacillaceae	Lactobacillales	Bacilli	Bacillota	None	Bacteria
Clitocybe truncicola	Clitocybe	Clitocybaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 347.224

TPSA？: 186.07

MolLogP？: -1.8630000000000004

Number of H-Donors: 5

Number of H-Acceptors: 10

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Adenosine A1 receptor	EC50	440.0	nM	10.1021/jm3004834
None	Unchecked	Kd	3200000.0	nM	10.1021/jm900728u

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT021005	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)n1>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	enzymemap_86543
AKRT021654	Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	enzymemap_57316
AKRT021692	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O>>OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	MNXR185483
AKRT021693	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	R01562
AKRT021700	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	R03537
AKRT021738	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	enzymemap_45281
AKRT022178	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	enzymemap_80819
AKRT022190	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	None
AKRT022191	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]2O)[C@@H](O)[C@H]1O>>Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O	enzymemap_86537