[(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

C23H23ClF3N6O6P — CID 67131259

IUPAC[(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.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C9H14N5O4P/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/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t13-;6-/m01/s1
InChIKeyQHSLGKAXBUOCFZ-FONBIMAFSA-N
MW602.89 g/mol
LogP4.02
Rot. Bonds5

About [(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

[(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 67131259) has the molecular formula C23H23ClF3N6O6P and a molecular weight of 602.89 g/mol. Its IUPAC name is [(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 Name[(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 CID67131259
Molecular FormulaC23H23ClF3N6O6P
Molecular Weight602.89 g/mol
Exact Mass602.11
IUPAC Name[(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.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIInChI=1S/C14H9ClF3NO2.C9H14N5O4P/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/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t13-;6-/m01/s1
InChIKeyQHSLGKAXBUOCFZ-FONBIMAFSA-N
XLogP4.02
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.89
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
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[(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;N-propan-2-ylpropan-2-amine
CID 46183708
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
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
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
(4S)-6-chloro-4-[2-[(1R,2R)-2-methylcyclopropyl]ethynyl]-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 76966651
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CID 161403767
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468

Frequently Asked Questions

What is the IUPAC name of [(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 [(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) is [(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 [(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 [(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.O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1.
What is the InChIKey of [(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 QHSLGKAXBUOCFZ-FONBIMAFSA-N. The full InChI is InChI=1S/C14H9ClF3NO2.C9H14N5O4P/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/h3-4,7-8H,1-2H2,(H,19,20);3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t13-;6-/m01/s1.
What are the key properties of [(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?
[(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 602.89 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 67131259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).