benzyl 3-[[(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]propanoate

C19H20F2N3O8P — CID 171358159

IUPACbenzyl 3-[[(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]propanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C19H20F2N3O8P/c20-19(21)16-13(31-17(19)24-8-6-14(22)23-18(24)26)11-30-33(27,32-16)29-9-7-15(25)28-10-12-4-2-1-3-5-12/h1-6,8,13,16-17H,7,9-11H2,(H2,22,23,26)/t13-,16-,17-,33?/m1/s1
InChIKeyYRDKHWXAFNAQEP-CVOYYNBSSA-N
MW487.35 g/mol
LogP2.03
Rot. Bonds7

About benzyl 3-[[(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]propanoate

benzyl 3-[[(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]propanoate (PubChem CID 171358159) has the molecular formula C19H20F2N3O8P and a molecular weight of 487.35 g/mol. Its IUPAC name is benzyl 3-[[(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]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(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]propanoate
PubChem CID171358159
Molecular FormulaC19H20F2N3O8P
Molecular Weight487.35 g/mol
Exact Mass487.10
IUPAC Namebenzyl 3-[[(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]propanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C19H20F2N3O8P/c20-19(21)16-13(31-17(19)24-8-6-14(22)23-18(24)26)11-30-33(27,32-16)29-9-7-15(25)28-10-12-4-2-1-3-5-12/h1-6,8,13,16-17H,7,9-11H2,(H2,22,23,26)/t13-,16-,17-,33?/m1/s1
InChIKeyYRDKHWXAFNAQEP-CVOYYNBSSA-N
XLogP2.03
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 3-[[(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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(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]propanoate?
The IUPAC name of benzyl 3-[[(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]propanoate (CID 171358159) is benzyl 3-[[(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]propanoate.
What is the SMILES notation for benzyl 3-[[(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]propanoate?
The canonical SMILES for benzyl 3-[[(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]propanoate is Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of benzyl 3-[[(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]propanoate?
The InChIKey is YRDKHWXAFNAQEP-CVOYYNBSSA-N. The full InChI is InChI=1S/C19H20F2N3O8P/c20-19(21)16-13(31-17(19)24-8-6-14(22)23-18(24)26)11-30-33(27,32-16)29-9-7-15(25)28-10-12-4-2-1-3-5-12/h1-6,8,13,16-17H,7,9-11H2,(H2,22,23,26)/t13-,16-,17-,33?/m1/s1.
What are the key properties of benzyl 3-[[(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]propanoate?
benzyl 3-[[(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]propanoate has a molecular weight of 487.35 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(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]propanoate is sourced from PubChem (CID 171358159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).