[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate

C22H17FN4O7 — CID 18646878

IUPAC[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2)nc1O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C22H17FN4O7/c23-14-10-27(22(31)26-19(14)29)18-8-15(16(11-28)32-18)33-20-13(9-24)6-7-17(25-20)34-21(30)12-4-2-1-3-5-12/h1-7,10,15-16,18,28H,8,11H2,(H,26,29,31)/t15-,16+,18+/m0/s1
InChIKeyNJZUVQMDKRFAGY-LZLYRXPVSA-N
MW468.40 g/mol
LogP0.89
Rot. Bonds6

About [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate

[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate (PubChem CID 18646878) has the molecular formula C22H17FN4O7 and a molecular weight of 468.40 g/mol. Its IUPAC name is [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate.

Molecular Properties

Compound Name[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate
PubChem CID18646878
Molecular FormulaC22H17FN4O7
Molecular Weight468.40 g/mol
Exact Mass468.11
IUPAC Name[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2)nc1O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C22H17FN4O7/c23-14-10-27(22(31)26-19(14)29)18-8-15(16(11-28)32-18)33-20-13(9-24)6-7-17(25-20)34-21(30)12-4-2-1-3-5-12/h1-7,10,15-16,18,28H,8,11H2,(H,26,29,31)/t15-,16+,18+/m0/s1
InChIKeyNJZUVQMDKRFAGY-LZLYRXPVSA-N
XLogP0.89
TPSA156.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 59042345
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-chlorobenzoate
CID 127028223
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,3S,5R)-3-benzoyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium;triethylazanium
CID 11799996
5-fluoro-1-[(2S,5S)-5-(hydroxymethyl)-4-[(4-methylphenyl)methoxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 67771904
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
1-[(2R,4S,5R)-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 72697979
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123750078
1,3-diazinane-2,4,6-trione;[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 67912387
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S,5R)-5-(6-benzoyloxy-2-fluoropurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-oxido-oxophosphanium
CID 10626822

Frequently Asked Questions

What is the IUPAC name of [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate?
The IUPAC name of [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate (CID 18646878) is [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate.
What is the SMILES notation for [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate?
The canonical SMILES for [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate is N#Cc1ccc(OC(=O)c2ccccc2)nc1O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate?
The InChIKey is NJZUVQMDKRFAGY-LZLYRXPVSA-N. The full InChI is InChI=1S/C22H17FN4O7/c23-14-10-27(22(31)26-19(14)29)18-8-15(16(11-28)32-18)33-20-13(9-24)6-7-17(25-20)34-21(30)12-4-2-1-3-5-12/h1-7,10,15-16,18,28H,8,11H2,(H,26,29,31)/t15-,16+,18+/m0/s1.
What are the key properties of [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate?
[5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate has a molecular weight of 468.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-6-[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-pyridinyl] benzoate is sourced from PubChem (CID 18646878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).