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CL264

CAT: 0127-BUP12015-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12015-02Size:5 mg
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CAS Number
1510712-69-2
Purity
=95%
Smiles
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(cc3)C(=O)NCC(O)=O)c2n1

Chemical Information

Glycine,N-[4-[[6-amino-2-(butylamino)-7,8-dihydro-8-oxo-9H-purin-9-yl]methyl]benzoyl]
CAS Number1510712-69-2
PubChem CID90362358
IUPAC Name2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetic acid
Molecular FormulaC19H23N7O4
Molecular Weight413.4
XLogP0.9
Topological Polar Surface Area163
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity626
SMILES
CCCCNC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=C(C=C3)C(=O)NCC(=O)O)N
InChI
InChI=1S/C19H23N7O4/c1-2-3-8-21-18-24-15(20)14-16(25-18)26(19(30)23-14)10-11-4-6-12(7-5-11)17(29)22-9-13(27)28/h4-7H,2-3,8-10H2,1H3,(H,22,29)(H,23,30)(H,27,28)(H3,20,21,24,25)
InChIKey
BXJWQQWEBUICHY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Glycine,N-[4-[[6-amino-2-(butylamino)-7,8-dihydro-8-oxo-9H-purin-9-yl]methyl]benzoyl]
CAS: 1510712-69-2
CID: 90362358
Formula: C19H23N7O4
MW: 413.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.4
XLogP30.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass413.18115224
Monoisotopic Mass413.18115224
Topological Polar Surface Area163 Ų
Heavy Atom Count30
Formal Charge0
Complexity626
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

Alternative Products

CatalogName
BA6299-1CL264

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