PDE IV-IN-1

CAT: 0127-BUP11986-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP11986-01Size:5 mg

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CAS Number

225100-12-9

Purity

=98%

Smiles

C(N1C=2C(N=C1C)=C(C)N=C(Cl)N2)C3=CC(OC4CCCC4)=C(OC)C=C3

Chemical Information

Pde IV-IN-1

CAS Number	225100-12-9
PubChem CID	9886510
IUPAC Name	2-chloro-9-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-6,8-dimethylpurine
Molecular Formula	C20H23ClN4O2
Molecular Weight	386.9
XLogP	4.6
Topological Polar Surface Area	62.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	493

SMILES

CC1=C2C(=NC(=N1)Cl)N(C(=N2)C)CC3=CC(=C(C=C3)OC)OC4CCCC4

InChI

InChI=1S/C20H23ClN4O2/c1-12-18-19(24-20(21)22-12)25(13(2)23-18)11-14-8-9-16(26-3)17(10-14)27-15-6-4-5-7-15/h8-10,15H,4-7,11H2,1-3H3

InChIKey

BVRVGGHTZPRZDK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 225100-12-9

CID: 9886510

Formula: C20H23ClN4O2

MW: 386.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.9
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	386.1509537
Monoisotopic Mass	386.1509537
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	493
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
TN2530	1-Dehydroxybaccatin IV
M32762-01	PDE IV-IN-1
T10082-01	DPP-IV-IN-1
E2252404	Collagen IV/Collagen IV alpha 1 Rabbit pAb
HY-148034	Plm IV inhibitor-1
HY-115990	Topoisomerase IV inhibitor 1
sc-300324	Caspase-1 Inhibitor IV
sc-59531	FucT-IV (MY-1)
039-04	Leucokinin IV (L-IV)
E2250405	Collagen IV/Collagen IV alpha 1 Mouse mAb (2G3)