NU2058

CAT: 0926-LGA05883-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-LGA05883-01Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

161058-83-9

MDL Number

MFCD05664734

Smiles

C1CCC (CC1) COC2=NC (=NC3=C2NC=N3) N

Molecular Formula

C12H17N5O

Molecular Weight

247.3 g/mol

Controlled

Chemical Information

NU-2058

structure in first source

CAS Number	161058-83-9
PubChem CID	4564
IUPAC Name	6-(cyclohexylmethoxy)-7H-purin-2-amine
Molecular Formula	C12H17N5O
Molecular Weight	247.30
XLogP	2.1
Topological Polar Surface Area	89.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	18
Formal Charge	0
Complexity	271

SMILES

C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N

InChI

InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

InChIKey

MWGXGTJJAOZBNW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 161058-83-9

CID: 4564

Formula: C12H17N5O

MW: 247.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	247.30
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	247.14331018
Monoisotopic Mass	247.14331018
Topological Polar Surface Area	89.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	271
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes