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1020718-81-3 | 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl-1,1,2,2-d4]-, 1,3-diacetate
CAS No: 1020718-81-3 Catalog No: AG0006IT MDL No:
Product Description
Catalog Number:
AG0006IT
Chemical Name:
1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl-1,1,2,2-d4]-, 1,3-diacetate
CAS Number:
1020718-81-3
Molecular Formula:
C14H14ClD4N5O4
Molecular Weight:
359.8015
IUPAC Name:
[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)-3,3,4,4-tetradeuteriobutyl] acetate
InChI:
InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)/i3D2,4D2
InChI Key:
KXPSHSVVYGZKAV-KHORGVISSA-N
SMILES:
CC(=O)OCC(C(C(n1cnc2c1nc(N)nc2Cl)([2H])[2H])([2H])[2H])COC(=O)C
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.13g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
4
Molecular Weight:
359.803g/mol
Monoisotopic Mass:
359.13g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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