Neca
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular Identity
Neca
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID: 448222
N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an antineoplastic agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine A1 receptor agonist and an adenosine A2A receptor agonist. It is a member of adenosines and a monocarboxylic acid amide. It is functionally related to an adenosine.
2D Structure
Properties
C12H16N6O4
Molecular Formula
308.29
Molecular Weight
g/mol
308.1233
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
148
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
426
Complexity
SMILES
Canonical SMILES
SMILES: CCNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OIsomeric SMILES
SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OSynonyms(20)
NECAN-ethyl-5'-carboxamidoadenosine(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide3WC8SJ5ZLJCHEBI:73284RefChem:109229935920-39-95'-N-Ethylcarboxamidoadenosine5'-Ethylcarboxamido AdenosineAdenosine-5'-(N-ethylcarboxamide)N-Ethylcarboxamidoadenosine[3H]NECAMFCD000691951-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide
Data from PubChem (NCBI)
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Drug Network
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