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

C18H18F2N3O8P — CID 171350739

IUPACbenzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESNc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C18H18F2N3O8P/c19-18(20)15-12(30-16(18)23-7-6-13(21)22-17(23)25)9-28-32(26,31-15)29-10-14(24)27-8-11-4-2-1-3-5-11/h1-7,12,15-16H,8-10H2,(H2,21,22,25)/t12-,15-,16-,32+/m1/s1
InChIKeyOEUXWUMMRHBRLF-ISELOYHASA-N
MW473.33 g/mol
LogP1.64
Rot. Bonds6

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

benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (PubChem CID 171350739) has the molecular formula C18H18F2N3O8P and a molecular weight of 473.33 g/mol. Its IUPAC name is benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
PubChem CID171350739
Molecular FormulaC18H18F2N3O8P
Molecular Weight473.33 g/mol
Exact Mass473.08
IUPAC Namebenzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
SMILESNc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C18H18F2N3O8P/c19-18(20)15-12(30-16(18)23-7-6-13(21)22-17(23)25)9-28-32(26,31-15)29-10-14(24)27-8-11-4-2-1-3-5-11/h1-7,12,15-16H,8-10H2,(H2,21,22,25)/t12-,15-,16-,32+/m1/s1
InChIKeyOEUXWUMMRHBRLF-ISELOYHASA-N
XLogP1.64
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-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-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (CID 171350739) is benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is Nc1ccn([C@@H]2O[C@@H]3CO[P@@](=O)(OCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
The InChIKey is OEUXWUMMRHBRLF-ISELOYHASA-N. The full InChI is InChI=1S/C18H18F2N3O8P/c19-18(20)15-12(30-16(18)23-7-6-13(21)22-17(23)25)9-28-32(26,31-15)29-10-14(24)27-8-11-4-2-1-3-5-11/h1-7,12,15-16H,8-10H2,(H2,21,22,25)/t12-,15-,16-,32+/m1/s1.
What are the key properties of benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?
benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate has a molecular weight of 473.33 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S,4aR,6R,7aR)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is sourced from PubChem (CID 171350739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).