[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite

C19H22FN3O7 — CID 175500114

IUPAC[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
SMILESO=CN(CCCc1ccccc1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)c(=O)[nH]c1=O
InChIInChI=1S/C19H22FN3O7/c20-30-16-15(26)14(10-24)29-18(16)23-9-13(17(27)21-19(23)28)22(11-25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9,11,14-16,18,24,26H,4,7-8,10H2,(H,21,27,28)/t14-,15+,16-,18-/m1/s1
InChIKeyLUKOZTJAGSSMGZ-KYHPRHEASA-N
MW423.40 g/mol
LogP-0.35
Rot. Bonds9

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

[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (PubChem CID 175500114) has the molecular formula C19H22FN3O7 and a molecular weight of 423.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
PubChem CID175500114
Molecular FormulaC19H22FN3O7
Molecular Weight423.40 g/mol
Exact Mass423.14
IUPAC Name[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
SMILESO=CN(CCCc1ccccc1)c1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)c(=O)[nH]c1=O
InChIInChI=1S/C19H22FN3O7/c20-30-16-15(26)14(10-24)29-18(16)23-9-13(17(27)21-19(23)28)22(11-25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9,11,14-16,18,24,26H,4,7-8,10H2,(H,21,27,28)/t14-,15+,16-,18-/m1/s1
InChIKeyLUKOZTJAGSSMGZ-KYHPRHEASA-N
XLogP-0.35
TPSA134.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-(2-phenylethyl)formamide
CID 175500160
[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[5-(naphthalen-2-ylmethylcarbamoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] hypofluorite
CID 134227330
[(2R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hypofluorite
CID 57032384
5-(2-bromophenyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167432424
5-[bis(2-chloroethyl)amino]-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 6451773
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
N-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]formamide
CID 175538459
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
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
methyl 3-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-oxopropanoate
CID 172745372

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The IUPAC name of [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (CID 175500114) is [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.
What is the SMILES notation for [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The canonical SMILES for [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite is O=CN(CCCc1ccccc1)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)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The InChIKey is LUKOZTJAGSSMGZ-KYHPRHEASA-N. The full InChI is InChI=1S/C19H22FN3O7/c20-30-16-15(26)14(10-24)29-18(16)23-9-13(17(27)21-19(23)28)22(11-25)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9,11,14-16,18,24,26H,4,7-8,10H2,(H,21,27,28)/t14-,15+,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
[(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite has a molecular weight of 423.40 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-[5-[formyl(3-phenylpropyl)amino]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite is sourced from PubChem (CID 175500114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).