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20806-58-0 | L-Glutamic acid, N-[4-[[(2,4-diamino-5-pyrimidinyl)methyl]methylamino]benzoyl]-
CAS No: 20806-58-0 Catalog No: AG002JH9 MDL No:
Product Description
Catalog Number:
AG002JH9
Chemical Name:
L-Glutamic acid, N-[4-[[(2,4-diamino-5-pyrimidinyl)methyl]methylamino]benzoyl]-
CAS Number:
20806-58-0
Molecular Formula:
C18H22N6O5
Molecular Weight:
402.4045
IUPAC Name:
2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C18H22N6O5/c1-24(9-11-8-21-18(20)23-15(11)19)12-4-2-10(3-5-12)16(27)22-13(17(28)29)6-7-14(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,19,20,21,23)
InChI Key:
NLKFMOJPRPYHDV-UHFFFAOYSA-N
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc(nc1N)N)C
NSC Number:
121146
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.165g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
402.411g/mol
Monoisotopic Mass:
402.165g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Identification of Cryptosporidium parvum dihydrofolate reductase inhibitors by complementation in Saccharomyces cerevisiae. | Antimicrobial agents and chemotherapy 20000401 |
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