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119980-33-5 | Benzoic acid, 2,4-dichloro-, 1-methyl-2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
CAS No: 119980-33-5 Catalog No: AG000PZ0 MDL No:
Product Description
Catalog Number:
AG000PZ0
Chemical Name:
Benzoic acid, 2,4-dichloro-, 1-methyl-2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester
CAS Number:
119980-33-5
Molecular Formula:
C17H16Cl2N4O4
Molecular Weight:
411.2393
IUPAC Name:
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl 2,4-dichlorobenzoate
InChI:
InChI=1S/C17H16Cl2N4O4/c1-9(27-16(25)11-5-4-10(18)6-12(11)19)7-23-8-20-14-13(23)15(24)22(3)17(26)21(14)2/h4-6,8-9H,7H2,1-3H3
InChI Key:
SNBUIWNZAIBIPF-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)Cl)C(=O)OC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.055g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.239g/mol
Monoisotopic Mass:
410.055g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
84.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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