[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

C23H20FN3O6 — CID 14583679

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2F)c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)
InChIKeyXIUZJSGFBJFTNU-UHFFFAOYSA-N
MW453.43 g/mol
LogP2.14
Rot. Bonds6

About [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate

[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 14583679) has the molecular formula C23H20FN3O6 and a molecular weight of 453.43 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID14583679
Molecular FormulaC23H20FN3O6
Molecular Weight453.43 g/mol
Exact Mass453.13
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
SMILESNc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2F)c(=O)n1
InChIInChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30)
InChIKeyXIUZJSGFBJFTNU-UHFFFAOYSA-N
XLogP2.14
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-Benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl benzoate
CID 3245585
Cytidine, 2'-deoxy-2',2'-difluoro-, 3',5'-dibenzoate
CID 11027098
Cytidine, N-benzoyl-2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'R)-
CID 11330583
[(2S,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl benzoate
CID 14308783
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride
CID 22792055
2-Amino-8-(2,3,5-tri-O-benzoyl-beta-D-ribofuranosyl)imidazo[1,2-a]-s-triazin-4-one
CID 70579938
[5-(4-Amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 324937
N-Benzoyl-2'-deoxycytidine 3'-benzoate
CID 103897
Uridine, 2'-deoxy-2'-fluoro-2'-methyl-, 3',5'-dibenzoate, (2'R)-
CID 11784626
[(2R,4R,5R,6R)-5-(4-fluorobenzoyl)oxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 4-fluorobenzoate;hydrochloride
CID 90669286
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
1(3,5-di-O-benzoyl-2-deoxy-2-fluoro-beta-L-arabinofuranosyl) thymine
CID 10600359

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate (CID 14583679) is [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is Nc1ccn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2F)c(=O)n1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is XIUZJSGFBJFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O6/c24-18-19(33-22(29)15-9-5-2-6-10-15)16(13-31-21(28)14-7-3-1-4-8-14)32-20(18)27-12-11-17(25)26-23(27)30/h1-12,16,18-20H,13H2,(H2,25,26,30).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate?
[5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 453.43 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14583679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).