4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C31H33ClF4N9O9PS — CID 67204529

IUPAC4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C9H14N5O4P.C8H10FN3O3S/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1,5-6,13H,2-3H2,(H2,10,11,14)/t13-;6-;5-,6+/m010/s1
InChIKeyKJRPQOLFQLZLFK-UFZGHPLXSA-N
MW850.14 g/mol
LogP3.57
Rot. Bonds7

About 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 67204529) has the molecular formula C31H33ClF4N9O9PS and a molecular weight of 850.14 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID67204529
Molecular FormulaC31H33ClF4N9O9PS
Molecular Weight850.14 g/mol
Exact Mass849.15
IUPAC Name4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESC[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C9H14N5O4P.C8H10FN3O3S/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1,5-6,13H,2-3H2,(H2,10,11,14)/t13-;6-;5-,6+/m010/s1
InChIKeyKJRPQOLFQLZLFK-UFZGHPLXSA-N
XLogP3.57
TPSA265.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.14
LogP ≤ 53.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 67131259
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 71503456
CID 159626564
CID 159626564
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
9-[(2R)-2-[[(2R,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine;9-[(2R)-2-[[(2S,4S)-4-(5-chloro-2-fluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]propyl]purin-6-amine
CID 158601282
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
docosyl (2R)-2-[[[4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;docosyl (2R)-2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;docosyl (2R)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate;docosyl (2R)-2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
CID 158272805
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
CID 19962064

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 67204529) is 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is KJRPQOLFQLZLFK-UFZGHPLXSA-N. The full InChI is InChI=1S/C14H9ClF3NO2.C9H14N5O4P.C8H10FN3O3S/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8;1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14;9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17);1,5-6,13H,2-3H2,(H2,10,11,14)/t13-;6-;5-,6+/m010/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 850.14 g/mol, XLogP of 3.57, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 67204529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).