Selgantolimod

Synopsis, Chemistry

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Also known as: Gs-9688, 2004677-13-6, (2r)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol, (r)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol, Selgantolimod (usan/inn), Chembl4594258

Molecular Formula

C₁₄H₂₀FN₅O

Molecular Weight

293.34 g/mol

InChI Key

HTCJUBZBSJQWBW-CQSZACIVSA-N

1 2D Structure

Selgantolimod

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

2.1.2 InChI

InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)/t14-/m1/s1

2.1.3 InChI Key

HTCJUBZBSJQWBW-CQSZACIVSA-N

2.1.4 Canonical SMILES

CCCCC(C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N

2.1.5 Isomeric SMILES

CCCC[C@](C)(CO)NC1=NC(=NC2=C1N=CC(=C2)F)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (r)-2-((2-amino-7-fluoropyrido(3,2-d)pyrimidin-4-yl)amino)-2-methylhexan-1-ol

2. Gs-9688

2.2.2 Depositor-Supplied Synonyms

1. Gs-9688

2. 2004677-13-6

3. (2r)-2-[(2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexan-1-ol

4. (r)-2-((2-amino-7-fluoropyrido[3,2-d]pyrimidin-4-yl)amino)-2-methylhexan-1-ol

5. Selgantolimod (usan/inn)

6. Chembl4594258

7. Schembl18109405

8. Gtpl10889

9. Ex-a4247

10. Bdbm50559849

11. Gs9688

12. Hy-109137

13. Compound (r)-7 [pmid: 32407112]

14. Cs-0086927

15. D11871

16. U57

2.3 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₀FN₅O
Molecular Weight	293.34 g/mol
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	293.16518844 g/mol
Monoisotopic Mass	293.16518844 g/mol
Topological Polar Surface Area	97 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1