1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[(2S)-3-(3-cyanoazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-6-oxo-1H-pyrimidin-5-yl] dihydrogen phosphate

2.1.2 InChI

InChI=1S/C30H32N5O6P/c31-16-25-18-35(19-25)20-27(15-28-29(41-42(37,38)39)30(36)33-21-32-28)26-9-7-23(8-10-26)2-1-22-3-5-24(6-4-22)17-34-11-13-40-14-12-34/h3-10,21,25,27H,11-15,17-20H2,(H,32,33,36)(H2,37,38,39)/t27-/m1/s1

2.1.3 InChI Key

MTAPQGVXYZUOBV-HHHXNRCGSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Fg-2101

2. 2919723-66-1

3. Schembl29244972

4. Gtpl13854

5. Ex-a12464

6. At48492

7. (s)-4-(3-(3-cyanoazetidin-1-yl)-2-(4-((4-(morpholinomethyl)phenyl)ethynyl)phenyl)propyl)-6-oxo-1,6-dihydropyrimidin-5-yl Dihydrogen Phosphate

8. [4-[(2s)-3-(3-cyanoazetidin-1-yl)-2-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]propyl]-6-oxo-1h-pyrimidin-5-yl] Dihydrogen Phosphate

2.3 Create Date

2023-05-30

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂N₅O₆P
Molecular Weight	589.6 g/mol
XLogP3	-1.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	148
Heavy Atom Count	42
Formal Charge	0
Complexity	1180
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

FG-2101

FG-2101

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