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139367-68-3 | 1H-Pyrrolo[3,2-d]pyrimidine-7-propanoic acid, 2-amino-β-(3-chlorophenyl)-4,5-dihydro-4-oxo-, (βS)- (9CI)
CAS No: 139367-68-3 Catalog No: AG001AVR MDL No:
Product Description
Catalog Number:
AG001AVR
Chemical Name:
1H-Pyrrolo[3,2-d]pyrimidine-7-propanoic acid, 2-amino-β-(3-chlorophenyl)-4,5-dihydro-4-oxo-, (βS)- (9CI)
CAS Number:
139367-68-3
Molecular Formula:
C15H13ClN4O3
Molecular Weight:
332.7417
IUPAC Name:
(3S)-3-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-(3-chlorophenyl)propanoic acid
InChI:
InChI=1S/C15H13ClN4O3/c16-8-3-1-2-7(4-8)9(5-11(21)22)10-6-18-13-12(10)19-15(17)20-14(13)23/h1-4,6,9,18H,5H2,(H,21,22)(H3,17,19,20,23)/t9-/m0/s1
InChI Key:
YDWZQOZLILLLMU-VIFPVBQESA-N
SMILES:
OC(=O)C[C@H](c1c[nH]c2c1[nH]c(N)nc2=O)c1cccc(c1)Cl
Properties
Complexity:
527
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
332.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
332.744g/mol
Monoisotopic Mass:
332.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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