2-Chloroadenosine hemihydrate

CAT: 0127-OR3640T-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR3640T-01Size:1 g

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CAS Number

81012-94-4

Synonyms

2-CADO

MDL Number

MFCD00149351

Purity

97%

Smiles

O.Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O

Notes

A selective A1 adenosine receptor agonist.

Chemical Information

2-Chloro-9-pentofuranosyl-9H-purin-6-amine--water (1/1)

CAS Number	81012-94-4
PubChem CID	24211897
IUPAC Name	2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
Molecular Formula	C10H14ClN5O5
Molecular Weight	319.70
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	21
Formal Charge	0
Complexity	367

SMILES

C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)CO)O)O)Cl)N.O

InChI

InChI=1S/C10H12ClN5O4.H2O/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2

InChIKey

CSVJEVDOHIWPDO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 81012-94-4

CID: 24211897

Formula: C10H14ClN5O5

MW: 319.70

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	319.70
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	319.0683463
Monoisotopic Mass	319.0683463
Topological Polar Surface Area	141 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	367
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
BUP13603-01	2-Chloroadenosine
OR1010490	2-Imidazolidinone Hemihydrate
BUP12100-01	8-Chloroadenosine
BUP14001	Lenalidomide hemihydrate
BUP20846	Pranlukast hemihydrate
PC109209-01	Canagliflozin Hemihydrate
BUP11682-01	Canagliflozin hemihydrate
OR24963	2- (Dimethylamino) acetic acid hemihydrate
BUP19534-01	Chlorobutanol hemihydrate
PC109262-01	Levofloxacin Hemihydrate

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