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N-[4-[[1-(2,4-Diamino-6-pteridinyl)ethyl]methylamino]benzoyl]-L-glutamic acid

PubChem CID
267608
Structure
N-[4-[[1-(2,4-Diamino-6-pteridinyl)ethyl]methylamino]benzoyl]-L-glutamic acid_small.png
N-[4-[[1-(2,4-Diamino-6-pteridinyl)ethyl]methylamino]benzoyl]-L-glutamic acid_3D_Structure.png
Molecular Formula
Synonyms
  • N-[4-[[1-(2,4-Diamino-6-pteridinyl)ethyl]methylamino]benzoyl]-L-glutamic acid
  • 751-44-0
  • SCHEMBL19209756
  • NSC107134
  • NSC-107134
Molecular Weight
468.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[4-[[1-(2,4-Diamino-6-pteridinyl)ethyl]methylamino]benzoyl]-L-glutamic acid.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
Sequence
XE

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-[[4-[1-(2,4-diaminopteridin-6-yl)ethyl-methylamino]benzoyl]amino]pentanedioic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C21H24N8O5/c1-10(14-9-24-18-16(25-14)17(22)27-21(23)28-18)29(2)12-5-3-11(4-6-12)19(32)26-13(20(33)34)7-8-15(30)31/h3-6,9-10,13H,7-8H2,1-2H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

PDZWMZKEQIIYKL-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC(C1=CN=C2C(=N1)C(=NC(=N2)N)N)N(C)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C21H24N8O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

751-44-0

3.3.2 NSC Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
468.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
-1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
468.18696590 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
468.18696590 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
211 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
734
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Information Sources

  1. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  2. PubChem
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