CAS 155405-80-4

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

2.1.2 InChI

InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)

2.1.3 InChI Key

GDEKSBCRJKAARB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N

2.1.5 Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N

2.2 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₆N₄O₃
Molecular Weight	312.32 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	312.12224039 g/mol
Monoisotopic Mass	312.12224039 g/mol
Topological Polar Surface Area	110 A^2
Heavy Atom Count	23
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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