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CAS 155405-80-4 manufacturers and suppliers on PharmaCompass

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CAS 155405-80-4
Also known as:
Molecular Formula
C16H16N4O3
Molecular Weight
312.32  g/mol
InChI Key
GDEKSBCRJKAARB-UHFFFAOYSA-N

1 2D Structure

CAS 155405-80-4

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 Weight 312.32 g/mol
Molecular Formula C16H16N4O3
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass312.12224039 g/mol
Monoisotopic Mass312.12224039 g/mol
Topological Polar Surface Area110 A^2
Heavy Atom Count23
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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