[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C15H15FN3O10P — CID 10366324

IUPAC[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN3O10P/c16-11-12(20)10(6-28-30(25,26)27)29-14(11)18-5-8(13(21)17-15(18)22)7-3-1-2-4-9(7)19(23)24/h1-5,10-12,14,20H,6H2,(H,17,21,22)(H2,25,26,27)/t10-,11+,12-,14-/m1/s1
InChIKeySMGNRCTYXXROIW-GFQSEFKGSA-N
MW447.27 g/mol
LogP-0.18
Rot. Bonds6

About [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 10366324) has the molecular formula C15H15FN3O10P and a molecular weight of 447.27 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID10366324
Molecular FormulaC15H15FN3O10P
Molecular Weight447.27 g/mol
Exact Mass447.05
IUPAC Name[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN3O10P/c16-11-12(20)10(6-28-30(25,26)27)29-14(11)18-5-8(13(21)17-15(18)22)7-3-1-2-4-9(7)19(23)24/h1-5,10-12,14,20H,6H2,(H,17,21,22)(H2,25,26,27)/t10-,11+,12-,14-/m1/s1
InChIKeySMGNRCTYXXROIW-GFQSEFKGSA-N
XLogP-0.18
TPSA194.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102478580
[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71812842
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71813014
[[(2S,3R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 152784244
5-(2-aminophenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10088417
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 172869593
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
[(2S,5S)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57291035
[(2R,3S,4R,5R)-5-[5-(furan-2-yl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123550972
(2S)-3-[[(2S,4R,5S)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]-2-methylpropanoic acid
CID 157341453

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 10366324) is [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2F)cc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is SMGNRCTYXXROIW-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H15FN3O10P/c16-11-12(20)10(6-28-30(25,26)27)29-14(11)18-5-8(13(21)17-15(18)22)7-3-1-2-4-9(7)19(23)24/h1-5,10-12,14,20H,6H2,(H,17,21,22)(H2,25,26,27)/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 447.27 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-[5-(2-nitrophenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 10366324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).