N5O

5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE

Created:	2006-06-28
Last modified:	2020-06-05

Find Related PDB Entry
3 entries where N5O 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	39
Chiral Atom Count	4
Bond Count	41
Aromatic Bond Count	10

2D diagram of N5O

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5'-N-(2-HYDROXYL)ETHYL CARBOXYAMIDO ADENOSINE
Synonyms	(2S,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-N-(2-HYDROXYETHYL)TETRAHYDROFURAN-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-(2-hydroxyethyl)oxolane-2-carboxamide
Formula	C₁₂ H₁₆ N₆ O₅
Molecular Weight	324.293
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCO)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCCO
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCO)O)O)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCCO
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCO)O)O)N
InChI	InChI	1.03	InChI=1S/C12H16N6O5/c13-9-5-10(16-3-15-9)18(4-17-5)12-7(21)6(20)8(23-12)11(22)14-1-2-19/h3-4,6-8,12,19-21H,1-2H2,(H,14,22)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
InChIKey	InChI	1.03	YLPQAZPIFSHMAY-FLNNQWSLSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1234591
PubChem	215492
ChEMBL	CHEMBL1234591

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.