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10538-99-5 | LY 345899
CAS No: 10538-99-5 Catalog No: AG01FNFK MDL No:
Product Description
Catalog Number:
AG01FNFK
Chemical Name:
LY 345899
CAS Number:
10538-99-5
Molecular Formula:
C20H21N7O7
Molecular Weight:
471.4234
IUPAC Name:
(2S)-2-[[4-(3-amino-1,9-dioxo-5,6,6a,7-tetrahydro-2H-imidazo[1,5-f]pteridin-8-yl)benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11?,12-/m0/s1
InChI Key:
JSNFRYBHBVDHSG-KIYNQFGBSA-N
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N1CC2N(C1=O)c1c(NC2)[nH]c(nc1=O)N
Properties
Complexity:
986
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
471.15g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
471.43g/mol
Monoisotopic Mass:
471.15g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
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