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101760-45-6 | L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]-2-propynylamino]benzoyl]- (9CI)
CAS No: 101760-45-6 Catalog No: AG0005FF MDL No:
Product Description
Catalog Number:
AG0005FF
Chemical Name:
L-Glutamic acid, N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]-2-propynylamino]benzoyl]- (9CI)
CAS Number:
101760-45-6
Molecular Formula:
C22H21N7O6
Molecular Weight:
479.4454
IUPAC Name:
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
InChI Key:
SQJGTVKPWANJGI-HNNXBMFYSA-N
SMILES:
C#CCN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1cnc2c(n1)c(=O)nc([nH]2)N
Properties
Complexity:
907
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
479.155g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
479.453g/mol
Monoisotopic Mass:
479.155g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
200A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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