1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid

2.1.2 InChI

InChI=1S/C18H16N6O2/c1-2-3-12(10-4-6-11(7-5-10)17(25)26)8-13-9-21-16-14(22-13)15(19)23-18(20)24-16/h1,4-7,9,12H,3,8H2,(H,25,26)(H4,19,20,21,23,24)

2.1.3 InChI Key

YDEZNQPWTMVPCH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 146464-93-9

2. 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic Acid

3. Benzoic Acid, 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]-

4. 10-propargyl-4-deoxy-4-amino-10-deazapteroic Acid

5. Schembl13529660

6. Dtxsid30451485

7. Cs-m1919

8. Wfa46493

9. Mfcd09833979

10. Ac-28749

11. Cs-13791

12. 4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoicacid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₆N₆O₂
Molecular Weight	348.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	348.13347377 g/mol
Monoisotopic Mass	348.13347377 g/mol
Topological Polar Surface Area	141 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	541
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 146464-93-9