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156595-85-6 | L-Glutamic acid, N-[4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl]methylamino]benzoyl]-
CAS No: 156595-85-6 Catalog No: AG001OTN MDL No:
Product Description
Catalog Number:
AG001OTN
Chemical Name:
L-Glutamic acid, N-[4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl]methylamino]benzoyl]-
CAS Number:
156595-85-6
Molecular Formula:
C20H22N6O6
Molecular Weight:
442.4253
IUPAC Name:
(2S)-2-[[4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
InChI:
InChI=1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1
InChI Key:
WXINNGCGSCFUCR-ZDUSSCGKSA-N
SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C
Properties
Complexity:
688
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
442.16g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
442.432g/mol
Monoisotopic Mass:
442.16g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| 2,4-Diamino-5-methyl-6-substituted arylthio-furo[2,3-d]pyrimidines as novel classical and nonclassical antifolates as potential dual thymidylate synthase and dihydrofolate reductase inhibitors. | Bioorganic & medicinal chemistry 20100115 |
| Design, synthesis, and X-ray crystal structure of a potent dual inhibitor of thymidylate synthase and dihydrofolate reductase as an antitumor agent. | Journal of medicinal chemistry 20001019 |
| Synthesis and biological activities of tricyclic conformationally restricted tetrahydropyrido annulated furo[2,3-d]pyrimidines as inhibitors of dihydrofolate reductases. | Journal of medicinal chemistry 19980423 |
| Classical and nonclassical furo[2,3-d]pyrimidines as novel antifolates: synthesis and biological activities. | Journal of medicinal chemistry 19940415 |
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