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CAS 146464-93-9
PharmaCompass
CAS 146464-93-9
Also known as: 146464-93-9, 4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzoic acid, 4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid, Schembl13529660, Dtxsid30451485, Cs-m1919
Molecular Formula
C18H16N6O2
Molecular Weight
348.366  g/mol
InChI Key
YDEZNQPWTMVPCH-UHFFFAOYSA-N

1 2D Structure

CAS 146464-93-9

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

4. Schembl13529660

5. Dtxsid30451485

6. Cs-m1919

7. Akos027321328

8. Qc-6152

9. Ac-28749

10. Ak311186

11. He063707

12. Sc-74500

13. 10-propargyl-4-deoxy-4-amino-10-deazapteroic Acid

14. S14-2815

15. 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butynyl]benzoic Acid

16. 4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoic Acid

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 348.366 g/mol
Molecular Formula C18H16N6O2
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass348.133 g/mol
Monoisotopic Mass348.133 g/mol
Topological Polar Surface Area141 A^2
Heavy Atom Count26
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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