A8M

5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine

Created:	2008-07-31
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where A8M is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	4
Bond Count	52
Aromatic Bond Count	10

2D diagram of A8M

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-[(3-aminopropyl)(methyl)amino]-5'-deoxy-8-methyladenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6-amino-8-methyl-purin-9-yl)-5-[(3-aminopropyl-methyl-amino)methyl]oxolane-3,4-diol
Formula	C₁₅ H₂₅ N₇ O₃
Molecular Weight	351.404
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2C)C3OC(C(O)C3O)CN(CCCN)C)N
SMILES	CACTVS	3.341	CN(CCCN)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C)nc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	Cc1nc2c(ncnc2n1C3C(C(C(O3)CN(C)CCCN)O)O)N
Canonical SMILES	CACTVS	3.341	CN(CCCN)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)C[N@@](C)CCCN)O)O)N
InChI	InChI	1.03	InChI=1S/C15H25N7O3/c1-8-20-10-13(17)18-7-19-14(10)22(8)15-12(24)11(23)9(25-15)6-21(2)5-3-4-16/h7,9,11-12,15,23-24H,3-6,16H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15-/m1/s1
InChIKey	InChI	1.03	PCQBSZQRAFEGGW-SDBHATRESA-N

Related Resource References

Resource Name	Reference
PubChem	25181312
ChEMBL	CHEMBL1187706

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.