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100647-93-6 | 1H-Purine-1-butanoic acid, 2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-propyl-
CAS No: 100647-93-6 Catalog No: AG0002KZ MDL No:
Product Description
Catalog Number:
AG0002KZ
Chemical Name:
1H-Purine-1-butanoic acid, 2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-propyl-
CAS Number:
100647-93-6
Molecular Formula:
C13H18N4O4
Molecular Weight:
294.3064
IUPAC Name:
4-(3-methyl-2,6-dioxo-7-propylpurin-1-yl)butanoic acid
InChI:
InChI=1S/C13H18N4O4/c1-3-6-16-8-14-11-10(16)12(20)17(13(21)15(11)2)7-4-5-9(18)19/h8H,3-7H2,1-2H3,(H,18,19)
InChI Key:
FKPIGFSLYXPJBO-UHFFFAOYSA-N
SMILES:
CCCn1cnc2c1c(=O)n(CCCC(=O)O)c(=O)n2C
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.133g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
294.311g/mol
Monoisotopic Mass:
294.133g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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