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1318133-16-2 | 3H-Pyrrolo[3,2-d]pyrimidine-7-carboxylic acid, 4,5-dihydro-4-oxo-5-(phenylmethyl)-, ethyl ester
CAS No: 1318133-16-2 Catalog No: AG000ZRV MDL No:
Product Description
Catalog Number:
AG000ZRV
Chemical Name:
3H-Pyrrolo[3,2-d]pyrimidine-7-carboxylic acid, 4,5-dihydro-4-oxo-5-(phenylmethyl)-, ethyl ester
CAS Number:
1318133-16-2
Molecular Formula:
C16H15N3O3
Molecular Weight:
297.3086
IUPAC Name:
ethyl 5-benzyl-4-oxo-3H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
InChI:
InChI=1S/C16H15N3O3/c1-2-22-16(21)12-9-19(8-11-6-4-3-5-7-11)14-13(12)17-10-18-15(14)20/h3-7,9-10H,2,8H2,1H3,(H,17,18,20)
InChI Key:
CWPKNAMQMDHJDC-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cn(c2c1nc[nH]c2=O)Cc1ccccc1
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.111g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
297.314g/mol
Monoisotopic Mass:
297.111g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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