propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C18H25F2N2O8P — CID 134571228

IUPACpropan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC[C@H](C)C(=O)OC(C)C)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C18H25F2N2O8P/c1-10(2)28-15(23)11(3)6-8-26-31(25)27-9-13-14(30-31)18(19,20)16(29-13)22-7-5-12(4)21-17(22)24/h5,7,10-11,13-14,16H,6,8-9H2,1-4H3/t11-,13+,14+,16+,31?/m0/s1
InChIKeyLEJTUZNCBUVDIT-SVFWTDCXSA-N
MW466.37 g/mol
LogP2.60
Rot. Bonds7

About propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 134571228) has the molecular formula C18H25F2N2O8P and a molecular weight of 466.37 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
PubChem CID134571228
Molecular FormulaC18H25F2N2O8P
Molecular Weight466.37 g/mol
Exact Mass466.13
IUPAC Namepropan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
SMILESCc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC[C@H](C)C(=O)OC(C)C)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C18H25F2N2O8P/c1-10(2)28-15(23)11(3)6-8-26-31(25)27-9-13-14(30-31)18(19,20)16(29-13)22-7-5-12(4)21-17(22)24/h5,7,10-11,13-14,16H,6,8-9H2,1-4H3/t11-,13+,14+,16+,31?/m0/s1
InChIKeyLEJTUZNCBUVDIT-SVFWTDCXSA-N
XLogP2.60
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 134571228) is propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is Cc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC[C@H](C)C(=O)OC(C)C)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
The InChIKey is LEJTUZNCBUVDIT-SVFWTDCXSA-N. The full InChI is InChI=1S/C18H25F2N2O8P/c1-10(2)28-15(23)11(3)6-8-26-31(25)27-9-13-14(30-31)18(19,20)16(29-13)22-7-5-12(4)21-17(22)24/h5,7,10-11,13-14,16H,6,8-9H2,1-4H3/t11-,13+,14+,16+,31?/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?
propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 466.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[(4aR,6R,7aR)-7,7-difluoro-6-(4-methyl-2-oxopyrimidin-1-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 134571228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).