benzyl 4-[[(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]butanoate

C20H22F2N3O8P — CID 171343926

IUPACbenzyl 4-[[(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]butanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C20H22F2N3O8P/c21-20(22)17-14(32-18(20)25-9-8-15(23)24-19(25)27)12-31-34(28,33-17)30-10-4-7-16(26)29-11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,17-18H,4,7,10-12H2,(H2,23,24,27)/t14-,17-,18-,34?/m1/s1
InChIKeyRIUKJTINHCWZNA-IISQBZAISA-N
MW501.38 g/mol
LogP2.42
Rot. Bonds8

About benzyl 4-[[(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]butanoate

benzyl 4-[[(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]butanoate (PubChem CID 171343926) has the molecular formula C20H22F2N3O8P and a molecular weight of 501.38 g/mol. Its IUPAC name is benzyl 4-[[(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]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[(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]butanoate
PubChem CID171343926
Molecular FormulaC20H22F2N3O8P
Molecular Weight501.38 g/mol
Exact Mass501.11
IUPAC Namebenzyl 4-[[(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]butanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C20H22F2N3O8P/c21-20(22)17-14(32-18(20)25-9-8-15(23)24-19(25)27)12-31-34(28,33-17)30-10-4-7-16(26)29-11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,17-18H,4,7,10-12H2,(H2,23,24,27)/t14-,17-,18-,34?/m1/s1
InChIKeyRIUKJTINHCWZNA-IISQBZAISA-N
XLogP2.42
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 4-[[(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]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(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]butanoate?
The IUPAC name of benzyl 4-[[(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]butanoate (CID 171343926) is benzyl 4-[[(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]butanoate.
What is the SMILES notation for benzyl 4-[[(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]butanoate?
The canonical SMILES for benzyl 4-[[(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]butanoate is Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of benzyl 4-[[(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]butanoate?
The InChIKey is RIUKJTINHCWZNA-IISQBZAISA-N. The full InChI is InChI=1S/C20H22F2N3O8P/c21-20(22)17-14(32-18(20)25-9-8-15(23)24-19(25)27)12-31-34(28,33-17)30-10-4-7-16(26)29-11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,17-18H,4,7,10-12H2,(H2,23,24,27)/t14-,17-,18-,34?/m1/s1.
What are the key properties of benzyl 4-[[(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]butanoate?
benzyl 4-[[(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]butanoate has a molecular weight of 501.38 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(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]butanoate is sourced from PubChem (CID 171343926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).