2-Ethynyl adenosine

CAT: 0926-ZDA04457-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZDA04457-02Size:50 mg

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CAS Number

99044-57-2

Smiles

CC1=C2C (=C (C=C1) Cl) C (=CC (=O) N2) C (=O) O

Molecular Formula

C12H13N5O4

Molecular Weight

291.26 g/mol

Controlled

Chemical Information

2-Ethynyl adenosine

CAS Number	99044-57-2
PubChem CID	11119839
IUPAC Name	(2R,3R,4S,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Formula	C12H13N5O4
Molecular Weight	291.26
XLogP	-0.8
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	443

SMILES

C#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C12H13N5O4/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(3-18)21-12/h1,4-5,8-9,12,18-20H,3H2,(H2,13,15,16)/t5-,8-,9-,12-/m1/s1

InChIKey

ILZDIASZHUIPSA-JJNLEZRASA-N

Chemical Structure

2D Structure

CAS: 99044-57-2

CID: 11119839

Formula: C12H13N5O4

MW: 291.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	291.26
XLogP3	-0.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	291.09675391
Monoisotopic Mass	291.09675391
Topological Polar Surface Area	140 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	443
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ND08541-01	2'-Deoxy-a-adenosine
NC16523-01	2- (2-Cyclohexylethoxy) adenosine
AAA13049-01	Adenosine 2'-monophosphate
NA57349-01	Adenosine-2'-monophosphate
GDA78762-01	2-[2- (Trimethylsilyl) ethynyl]-phenol
DEA52916	2-[2- (Trimethylsilyl) ethynyl]benzenamine
FE140915	2-Ethynyl-5-fluoropyridine
IMB76806-01	3-Ethynyl-2-fluoropyridine
ADA25811-01	2-Ethynyl-1H-indole
SAC50264-01	4-Ethynyl-2-fluorobenzaldehyde

Catalog	Name
GTR19207938	2-Ethynyl-adenosine
MBS5778986	2-Ethynyl Adenosine
JBS-CLK-N005-5	2-Ethynyl-adenosine (5 mg)
JBS-CLK-N005-1	2-Ethynyl-adenosine (1 mg)
MBS5826181	N6-Methyl-2'-beta-C-ethynyl adenosine
GTR19220655-01	N6-Ethyl-2'-beta-C-ethynyl adenosine
HY-152626	N6-Ethyl-2’-beta-C-ethynyl adenosine
HY-152627	N6-Methyl-2’-beta-C-ethynyl adenosine
MBS5826134	3'-beta-C-Ethynyl-N6-isopentenyl adenosine
HY-152451	3’-Beta-C-ethynyl-N6- (m-methoxybenzyl) adenosine