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1614252-42-4 | 4-Thiazolecarboxylic acid, 2-[2,3,4,6-tetrahydro-1,3-dimethyl-2,4-dioxo-6-[2-[(triphenylmethyl)thio]ethyl]-1H-pyrrolo[3,4-d]pyrimidin-5-yl]-, ethyl ester
CAS No: 1614252-42-4 Catalog No: AG001SGZ MDL No:
Product Description
Catalog Number:
AG001SGZ
Chemical Name:
4-Thiazolecarboxylic acid, 2-[2,3,4,6-tetrahydro-1,3-dimethyl-2,4-dioxo-6-[2-[(triphenylmethyl)thio]ethyl]-1H-pyrrolo[3,4-d]pyrimidin-5-yl]-, ethyl ester
CAS Number:
1614252-42-4
Molecular Formula:
C35H32N4O4S2
Molecular Weight:
636.7830
IUPAC Name:
ethyl 2-[1,3-dimethyl-2,4-dioxo-6-(2-tritylsulfanylethyl)pyrrolo[3,4-d]pyrimidin-5-yl]-1,3-thiazole-4-carboxylate
InChI:
InChI=1S/C35H32N4O4S2/c1-4-43-33(41)27-23-44-31(36-27)30-29-28(37(2)34(42)38(3)32(29)40)22-39(30)20-21-45-35(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22-23H,4,20-21H2,1-3H3
InChI Key:
PQHJEHGHTUJHRA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1csc(n1)c1n(CCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc2c1c(=O)n(c(=O)n2C)C
Properties
Complexity:
999
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.186g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
636.785g/mol
Monoisotopic Mass:
636.186g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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