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Xanthine Amine Congener

CAT: 0572-TRC-X499953-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-X499953-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96865-92-8
Hazard Statement
No Data Available
Smiles
CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
Molecular Formula
C21 H28 N6 O4
Molecular Weight
428.485
InChI
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
Additionnal Information
IUPAC name: N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Shipping Conditions
Room Temperature

Chemical Information

Xanthine amine congener
CAS Number96865-92-8
PubChem CID5697
IUPAC NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
Molecular FormulaC21H28N6O4
Molecular Weight428.5
XLogP2.7
Topological Polar Surface Area134
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity639
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN
InChI
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKey
FIQGIOAELHTLHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Xanthine amine congener
CAS: 96865-92-8
CID: 5697
Formula: C21H28N6O4
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass428.21720340
Monoisotopic Mass428.21720340
Topological Polar Surface Area134 Ų
Heavy Atom Count31
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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