benzyl 5-[[(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]pentanoate

C21H24F2N3O8P — CID 171355962

IUPACbenzyl 5-[[(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]pentanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C21H24F2N3O8P/c22-21(23)18-15(33-19(21)26-10-9-16(24)25-20(26)28)13-32-35(29,34-18)31-11-5-4-8-17(27)30-12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15,18-19H,4-5,8,11-13H2,(H2,24,25,28)/t15-,18-,19-,35?/m1/s1
InChIKeyLITKZIWTNCLAPC-XUTICSOSSA-N
MW515.41 g/mol
LogP2.81
Rot. Bonds9

About benzyl 5-[[(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]pentanoate

benzyl 5-[[(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]pentanoate (PubChem CID 171355962) has the molecular formula C21H24F2N3O8P and a molecular weight of 515.41 g/mol. Its IUPAC name is benzyl 5-[[(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]pentanoate.

Molecular Properties

Compound Namebenzyl 5-[[(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]pentanoate
PubChem CID171355962
Molecular FormulaC21H24F2N3O8P
Molecular Weight515.41 g/mol
Exact Mass515.13
IUPAC Namebenzyl 5-[[(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]pentanoate
SMILESNc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1
InChIInChI=1S/C21H24F2N3O8P/c22-21(23)18-15(33-19(21)26-10-9-16(24)25-20(26)28)13-32-35(29,34-18)31-11-5-4-8-17(27)30-12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15,18-19H,4-5,8,11-13H2,(H2,24,25,28)/t15-,18-,19-,35?/m1/s1
InChIKeyLITKZIWTNCLAPC-XUTICSOSSA-N
XLogP2.81
TPSA141.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 52.81
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 5-[[(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]pentanoate with MolForge

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Related Compounds

Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate
CID 11027098
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
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
benzyl 2-[[(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 171346702
benzyl 2-[[(2R,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 171348070
benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyacetate
CID 171349305
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
benzyl 2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyacetate
CID 171351792
benzyl (2S)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxy-2-oxoethoxy)phosphoryl]amino]propanoate
CID 171355043
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
1-(3,5-O-Dibenzoyl-2-deoxy-2-fluoro-beta-D-arabinofuranosyl)cytosine
CID 14583679
(2R,3R,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-fluorotetrahydrofuran-3-yl benzoate
CID 14583681

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[(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]pentanoate?
The IUPAC name of benzyl 5-[[(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]pentanoate (CID 171355962) is benzyl 5-[[(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]pentanoate.
What is the SMILES notation for benzyl 5-[[(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]pentanoate?
The canonical SMILES for benzyl 5-[[(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]pentanoate is Nc1ccn([C@@H]2O[C@@H]3COP(=O)(OCCCCC(=O)OCc4ccccc4)O[C@H]3C2(F)F)c(=O)n1.
What is the InChIKey of benzyl 5-[[(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]pentanoate?
The InChIKey is LITKZIWTNCLAPC-XUTICSOSSA-N. The full InChI is InChI=1S/C21H24F2N3O8P/c22-21(23)18-15(33-19(21)26-10-9-16(24)25-20(26)28)13-32-35(29,34-18)31-11-5-4-8-17(27)30-12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15,18-19H,4-5,8,11-13H2,(H2,24,25,28)/t15-,18-,19-,35?/m1/s1.
What are the key properties of benzyl 5-[[(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]pentanoate?
benzyl 5-[[(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]pentanoate has a molecular weight of 515.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[(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]pentanoate is sourced from PubChem (CID 171355962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).