[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite

C21H20FN3O7 — CID 134227330

IUPAC[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite
SMILESO=C(NCc1ccc2ccccc2c1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)c(=O)[nH]c1=O
InChIInChI=1S/C21H20FN3O7/c22-32-17-16(27)15(10-26)31-20(17)25-9-14(19(29)24-21(25)30)18(28)23-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,15-17,20,26-27H,8,10H2,(H,23,28)(H,24,29,30)/t15-,16+,17-,20-/m1/s1
InChIKeyORDQKFXUXPAAFH-AXVVYFOYSA-N
MW445.40 g/mol
LogP0.14
Rot. Bonds6

About [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite

[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite (PubChem CID 134227330) has the molecular formula C21H20FN3O7 and a molecular weight of 445.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite
PubChem CID134227330
Molecular FormulaC21H20FN3O7
Molecular Weight445.40 g/mol
Exact Mass445.13
IUPAC Name[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite
SMILESO=C(NCc1ccc2ccccc2c1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)c(=O)[nH]c1=O
InChIInChI=1S/C21H20FN3O7/c22-32-17-16(27)15(10-26)31-20(17)25-9-14(19(29)24-21(25)30)18(28)23-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,15-17,20,26-27H,8,10H2,(H,23,28)(H,24,29,30)/t15-,16+,17-,20-/m1/s1
InChIKeyORDQKFXUXPAAFH-AXVVYFOYSA-N
XLogP0.14
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxo-N-[(4-phenylphenyl)methyl]pyrimidine-5-carboxamide
CID 174190891
1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-N-(2-naphthalen-1-ylethyl)-2,4-dioxopyrimidine-5-carboxamide
CID 134227327
N-[(4-fluorophenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 66988610
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384
[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
CID 150002970
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
[(2R,3R,5R)-2-(hydroxymethyl)-4-methyl-5-[5-(methylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 58508393
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
N-benzyl-1-[(2R,5R)-4-tert-butyl-5-(2,2-dimethylpropyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxamide
CID 170680205
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
5-(1-bromo-2-iodoethenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91224984

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite?
The IUPAC name of [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite (CID 134227330) is [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite.
What is the SMILES notation for [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite?
The canonical SMILES for [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite is O=C(NCc1ccc2ccccc2c1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite?
The InChIKey is ORDQKFXUXPAAFH-AXVVYFOYSA-N. The full InChI is InChI=1S/C21H20FN3O7/c22-32-17-16(27)15(10-26)31-20(17)25-9-14(19(29)24-21(25)30)18(28)23-8-11-5-6-12-3-1-2-4-13(12)7-11/h1-7,9,15-17,20,26-27H,8,10H2,(H,23,28)(H,24,29,30)/t15-,16+,17-,20-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite?
[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite has a molecular weight of 445.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite is sourced from PubChem (CID 134227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).