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137281-23-3 | L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-
CAS No: 137281-23-3 Catalog No: AG00131R MDL No:MFCD19105065
Product Description
Catalog Number:
AG00131R
Chemical Name:
L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-
CAS Number:
137281-23-3
Molecular Formula:
C20H21N5O6
Molecular Weight:
427.4106
MDL Number:
MFCD19105065
IUPAC Name:
(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
InChI Key:
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N
UNII:
04Q9AIZ7NO
NSC Number:
698037
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
427.149g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
427.417g/mol
Monoisotopic Mass:
427.149g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
Literature
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