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1020719-72-5
Catalog No.:AA0006HI
1020719-72-5 | 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl-3,3,4,4-d4]-
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Technical Information
Catalog Number:
AA0006HI
Chemical Name:
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl-3,3,4,4-d4]-
CAS Number:
1020719-72-5
Molecular Formula:
C10H15N5O3
Molecular Weight:
253.2578
IUPAC Name:
2-amino-9-[1,1,2,2-tetradeuterio-4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
InChI:
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/i1D2,2D2
InChI Key:
JNTOCHDNEULJHD-LNLMKGTHSA-N
SMILES:
C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N
Properties
Computed Properties
 
Complexity:
344  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.143g/mol
Formal Charge:
0
Heavy Atom Count:
18  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
4  
Molecular Weight:
257.286g/mol
Monoisotopic Mass:
257.143g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9  

Synonyms
 
Penciclovir-d4 
1020719-72-5 
2-Amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6H-purin-6-one 
CTK8G2294 
DTXSID70849640 
AKOS030243155 
FT-0673555 
J-000612 
2-Amino-9-[4-hydroxy-3-(hydroxymethyl)(1,1,2,2-~2~H_4_)butyl]-3,9-dihydro-6H-purin-6-one 
Penciclovir D4 
CS-O-10927 
Literature
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