PU-H54

CAT: 0127-BUP03758-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP03758-05Size:100 mg

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

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CAS Number

1454619-13-6

Purity

=98%

Smiles

Cc1ccc(Sc2nc3c(N)ncn(CCCC#C)c3n2)c(C)c1

Chemical Information

8-((2,4-Dimethylphenyl)thio)-3-(pent-4-yn-1-yl)-3H-purin-6-amine

CAS Number	1454619-13-6
PubChem CID	136236968
IUPAC Name	8-(2,4-dimethylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
Molecular Formula	C18H19N5S
Molecular Weight	337.4
XLogP	3.8
Topological Polar Surface Area	93.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	24
Formal Charge	0
Complexity	539

SMILES

CC1=CC(=C(C=C1)SC2=NC3=C(N2)C(=N)N=CN3CCCC#C)C

InChI

InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11,19H,5-6,9H2,2-3H3,(H,21,22)

InChIKey

GPYXPUQPGWULJH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1454619-13-6

CID: 136236968

Formula: C18H19N5S

MW: 337.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	337.4
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	337.13611680
Monoisotopic Mass	337.13611680
Topological Polar Surface Area	93.4 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	539
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

Catalog	Name
BA4203-5	PU-H54
MBS5774433	PU-H54-iso
GTR18964839	MLLT3 (H54) Antibody Blocking peptide
MBS9213674-01	MLLT3 Antibody (N-term H54)
BA4173-5.1	PU-WS13
B5687-5	PU 02
BA7072-1	PU-48
9649-50	PU-H71
MBS3602258-01	PU-139