NECA

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C12H16N6O4
Molecular Weight	308.2932
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N

InChI

InChIKey=JADDQZYHOWSFJD-FLNNQWSLSA-N

InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C12H16N6O4
Molecular Weight	308.2932
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Adenosine A1 receptor 54 Target ID: CHEMBL226 Sources: https://www.ncbi.nlm.nih.gov/pubmed/11459663	Agonist 2752	0.014 µM [Ki]
Adenosine A2a receptor 31 Target ID: CHEMBL251 Sources: https://www.ncbi.nlm.nih.gov/pubmed/11459663	Agonist 2752	0.02 µM [Ki]
Adenosine A3 receptor 24 Target ID: CHEMBL256 Sources: https://www.ncbi.nlm.nih.gov/pubmed/11459663	Agonist 2752	0.006 µM [Ki]

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:36:14 GMT 2025` Edited by `admin` on `Mon Mar 31 19:36:14 GMT 2025`
Record UNII	3WC8SJ5ZLJ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NECA

Preferred Name

English

Code System Code Type Description

CAS

35920-39-9

Created by admin on Mon Mar 31 19:36:14 GMT 2025 , Edited by admin on Mon Mar 31 19:36:14 GMT 2025

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EPA CompTox

DTXSID801017234

Created by admin on Mon Mar 31 19:36:14 GMT 2025 , Edited by admin on Mon Mar 31 19:36:14 GMT 2025

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PUBCHEM

104795

Created by admin on Mon Mar 31 19:36:14 GMT 2025 , Edited by admin on Mon Mar 31 19:36:14 GMT 2025

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FDA UNII

3WC8SJ5ZLJ

Created by admin on Mon Mar 31 19:36:14 GMT 2025 , Edited by admin on Mon Mar 31 19:36:14 GMT 2025

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