N5A

5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE

Created:	2006-06-26
Last modified:	2020-06-05

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2 entries where N5A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	10

2D diagram of N5A

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Chemical Component Summary
Name	5'-N-[(2-AMINO)ETHYL CARBOXAMIDO] ADENOSINE
Synonyms	(2S,3S,4R,5R)-N-(2-AMINOETHYL)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)	(2S,3S,4R,5R)-N-(2-aminoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolane-2-carboxamide
Formula	C₁₂ H₁₇ N₇ O₄
Molecular Weight	323.308
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCCN)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES	CACTVS	3.341	NCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCN)O)O)N
Canonical SMILES	CACTVS	3.341	NCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCCN)O)O)N
InChI	InChI	1.03	InChI=1S/C12H17N7O4/c13-1-2-15-11(22)8-6(20)7(21)12(23-8)19-4-18-5-9(14)16-3-17-10(5)19/h3-4,6-8,12,20-21H,1-2,13H2,(H,15,22)(H2,14,16,17)/t6-,7+,8-,12+/m0/s1
InChIKey	InChI	1.03	XZUQLQNOMFGRFJ-FLNNQWSLSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL129903
PubChem	9996282
ChEMBL	CHEMBL129903

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.