ST 1535

CAT: 0926-BS165703Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-BS165703Size:5 g

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

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CAS Number

496955-42-1

Synonyms

2-Butyl-9-methyl-8- (triazol-2-yl) purin-6-amine

MDL Number

MFCD27987937

Smiles

CCCCC1=NC (=C2C (=N1) N (C (=N2) N3N=CC=N3) C) N

Molecular Formula

C12H16N8

Molecular Weight

272.31 g/mol

Controlled

Chemical Information

ST-1535

CAS Number	496955-42-1
PubChem CID	9860294
IUPAC Name	2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
Molecular Formula	C12H16N8
Molecular Weight	272.31
XLogP	1.8
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	321

SMILES

CCCCC1=NC(=C2C(=N1)N(C(=N2)N3N=CC=N3)C)N

InChI

InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)

InChIKey

CYYQMAWUIRPCNW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 496955-42-1

CID: 9860294

Formula: C12H16N8

MW: 272.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.31
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	272.14979254
Monoisotopic Mass	272.14979254
Topological Polar Surface Area	100 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	321
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