ATI-2173

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Also known as: Ati-2173, At-2173, 1951476-79-1, Unii-77ap23j0gh, L-alanine, n-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl ester, 5'-ester with 1-(2-deoxy-2-fluoro-.beta.-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione, L-alanine, n-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl ester, 5'-ester with 1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

Molecular Formula

C₂₂H₂₉FN₃O₉P

Molecular Weight

529.5 g/mol

InChI Key

FTMNZJASLMPPNW-MHFVGYLCSA-N

FDA UNII

77AP23J0GH

1 2D Structure

ATI-2173

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2S)-2-[[[(2S,3S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2.1.2 InChI

InChI=1S/C22H29FN3O9P/c1-12(2)33-21(29)14(4)25-36(31,35-15-8-6-5-7-9-15)32-11-16-18(27)17(23)20(34-16)26-10-13(3)19(28)24-22(26)30/h5-10,12,14,16-18,20,27H,11H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16-,17+,18-,20-,36-/m0/s1

2.1.3 InChI Key

FTMNZJASLMPPNW-MHFVGYLCSA-N

2.1.4 Canonical SMILES

CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NC(C)C(=O)OC(C)C)OC3=CC=CC=C3)O)F

2.1.5 Isomeric SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2[C@@H]([C@H]([C@@H](O2)CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3)O)F

2.2 Other Identifiers

2.2.1 UNII

77AP23J0GH

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ati-2173

2. At-2173

3. 1951476-79-1

4. Unii-77ap23j0gh

5. L-alanine, N-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl Ester, 5'-ester With 1-(2-deoxy-2-fluoro-.beta.-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

6. L-alanine, N-((s)-hydroxyphenoxyphosphinyl)-, 1-methylethyl Ester, 5'-ester With 1-(2-deoxy-2-fluoro-beta-l-arabinofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

2.4 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₉FN₃O₉P
Molecular Weight	529.5 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	529.16254467 g/mol
Monoisotopic Mass	529.16254467 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	911
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1