ethyl (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

C17H23F2N2O8P — CID 134571221

IUPACethyl (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
SMILESCCOC(=O)[C@@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(C)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C17H23F2N2O8P/c1-4-25-14(22)10(2)6-8-26-30(24)27-9-12-13(29-30)17(18,19)15(28-12)21-7-5-11(3)20-16(21)23/h5,7,10,12-13,15H,4,6,8-9H2,1-3H3/t10-,12+,13+,15+,30?/m0/s1
InChIKeyBVGXPGPYCWZANV-UMWMAHPQSA-N
MW452.35 g/mol
LogP2.21
Rot. Bonds7

About ethyl (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

ethyl (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 134571221) has the molecular formula C17H23F2N2O8P and a molecular weight of 452.35 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID134571221
Molecular FormulaC17H23F2N2O8P
Molecular Weight452.35 g/mol
Exact Mass452.12
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(C)nc3=O)C(F)(F)[C@@H]2O1
InChIInChI=1S/C17H23F2N2O8P/c1-4-25-14(22)10(2)6-8-26-30(24)27-9-12-13(29-30)17(18,19)15(28-12)21-7-5-11(3)20-16(21)23/h5,7,10,12-13,15H,4,6,8-9H2,1-3H3/t10-,12+,13+,15+,30?/m0/s1
InChIKeyBVGXPGPYCWZANV-UMWMAHPQSA-N
XLogP2.21
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 134571221) is ethyl (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 ethyl (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 ethyl (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 CCOC(=O)[C@@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(C)nc3=O)C(F)(F)[C@@H]2O1.
What is the InChIKey of ethyl (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 BVGXPGPYCWZANV-UMWMAHPQSA-N. The full InChI is InChI=1S/C17H23F2N2O8P/c1-4-25-14(22)10(2)6-8-26-30(24)27-9-12-13(29-30)17(18,19)15(28-12)21-7-5-11(3)20-16(21)23/h5,7,10,12-13,15H,4,6,8-9H2,1-3H3/t10-,12+,13+,15+,30?/m0/s1.
What are the key properties of ethyl (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?
ethyl (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 452.35 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (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 134571221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).