Molecule

None

AlkaPlorer ID: AK324381

Synonym: None

IUPAC Name: (2S)-2-acetamido-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

Structure

SMILES: COC1=CC=C(C[C@H](N=C(C)O)C(O)=N[C@H]2[C@@H](O)[C@H](N3C=NC4=C(N(C)C)N=CN=C43)O[C@@H]2CO)C=C1

InChI: InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/t16-,17+,18+,20+,24+/m0/s1

InChIKey: LADKVYSQIGJMFP-IYRMOJGWSA-N

Reference

PubChem CID: 46173769

NPASS: NPC487188

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces sp. PU-14G	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 513.5550000000003

TPSA？: 170.93999999999994

MolLogP？: 1.0643

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	Activity	None	None	10.1021/acs.jnatprod.8b00720
Homo sapiens	PC-3	Activity	None	None	10.1021/acs.jnatprod.8b00720

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT002770	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O.C[SAH]>>COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	R05676
AKRT011809	COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1>>CC(=O)O	R05677
AKRT011810	COc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1>>COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	R05677