NCT-501 100mg

CAT: 0628-A15892-100Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0628-A15892-100Size:100 mg

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CAS Number

1802088-50-1

Chemical Information

8-((4-(cyclopropanecarbonyl)piperazin-1-yl)methyl)-7-isopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione

CAS Number	1802088-50-1
PubChem CID	92044412
IUPAC Name	8-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Molecular Formula	C21H32N6O3
Molecular Weight	416.5
XLogP	0.8
Topological Polar Surface Area	82
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	30
Formal Charge	0
Complexity	688

SMILES

CC(C)CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(=O)C4CC4

InChI

InChI=1S/C21H32N6O3/c1-14(2)7-8-27-16(22-18-17(27)20(29)24(4)21(30)23(18)3)13-25-9-11-26(12-10-25)19(28)15-5-6-15/h14-15H,5-13H2,1-4H3

InChIKey

FSXIBBYWVGWQJL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1802088-50-1

CID: 92044412

Formula: C21H32N6O3

MW: 416.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	416.5
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	416.25358890
Monoisotopic Mass	416.25358890
Topological Polar Surface Area	82 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	688
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