benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

C21H22F2N3O9P — CID 171343748

IUPACbenzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C21H22F2N3O9P/c1-2-16(27)24-15-8-9-26(20(29)25-15)19-21(22,23)18-14(34-19)11-32-36(30,35-18)33-12-17(28)31-10-13-6-4-3-5-7-13/h3-9,14,18-19H,2,10-12H2,1H3,(H,24,25,27,29)/t14-,18-,19-,36?/m1/s1
InChIKeyGANSGCHWTJNYMB-RGYFBUTASA-N
MW529.39 g/mol
LogP2.41
Rot. Bonds8

About benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (PubChem CID 171343748) has the molecular formula C21H22F2N3O9P and a molecular weight of 529.39 g/mol. Its IUPAC name is benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
PubChem CID171343748
Molecular FormulaC21H22F2N3O9P
Molecular Weight529.39 g/mol
Exact Mass529.11
IUPAC Namebenzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESCCC(=O)Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C21H22F2N3O9P/c1-2-16(27)24-15-8-9-26(20(29)25-15)19-21(22,23)18-14(34-19)11-32-36(30,35-18)33-12-17(28)31-10-13-6-4-3-5-7-13/h3-9,14,18-19H,2,10-12H2,1H3,(H,24,25,27,29)/t14-,18-,19-,36?/m1/s1
InChIKeyGANSGCHWTJNYMB-RGYFBUTASA-N
XLogP2.41
TPSA144.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (CID 171343748) is benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is CCC(=O)Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The InChIKey is GANSGCHWTJNYMB-RGYFBUTASA-N. The full InChI is InChI=1S/C21H22F2N3O9P/c1-2-16(27)24-15-8-9-26(20(29)25-15)19-21(22,23)18-14(34-19)11-32-36(30,35-18)33-12-17(28)31-10-13-6-4-3-5-7-13/h3-9,14,18-19H,2,10-12H2,1H3,(H,24,25,27,29)/t14-,18-,19-,36?/m1/s1.
What are the key properties of benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate has a molecular weight of 529.39 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4aR,6R,7aR)-7,7-difluoro-2-oxo-6-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is sourced from PubChem (CID 171343748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).