[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C16H16F3N2O9P — CID 71812842

IUPAC[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-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]2O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N2O9P/c17-16(18,19)8-3-1-7(2-4-8)9-5-21(15(25)20-13(9)24)14-12(23)11(22)10(30-14)6-29-31(26,27)28/h1-5,10-12,14,22-23H,6H2,(H,20,24,25)(H2,26,27,28)/t10-,11-,12-,14-/m1/s1
InChIKeyDYZDZPAVZZBMJR-HKUMRIAESA-N
MW468.28 g/mol
LogP-0.05
Rot. Bonds5

About [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71812842) has the molecular formula C16H16F3N2O9P and a molecular weight of 468.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71812842
Molecular FormulaC16H16F3N2O9P
Molecular Weight468.28 g/mol
Exact Mass468.05
IUPAC Name[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-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]2O)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N2O9P/c17-16(18,19)8-3-1-7(2-4-8)9-5-21(15(25)20-13(9)24)14-12(23)11(22)10(30-14)6-29-31(26,27)28/h1-5,10-12,14,22-23H,6H2,(H,20,24,25)(H2,26,27,28)/t10-,11-,12-,14-/m1/s1
InChIKeyDYZDZPAVZZBMJR-HKUMRIAESA-N
XLogP-0.05
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 71813014
[(2R,3S,4R,5R)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3081517
[(2S,5S)-5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57291035
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497
[(2R,3S,4R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71374245
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-fluorophenyl)pyrimidine-2,4-dione
CID 11256203
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid
CID 68655252
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[[(2R,4S,5R)-5-[2,4-dioxo-5-(trifluoromethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118152292

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-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]2O)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DYZDZPAVZZBMJR-HKUMRIAESA-N. The full InChI is InChI=1S/C16H16F3N2O9P/c17-16(18,19)8-3-1-7(2-4-8)9-5-21(15(25)20-13(9)24)14-12(23)11(22)10(30-14)6-29-31(26,27)28/h1-5,10-12,14,22-23H,6H2,(H,20,24,25)(H2,26,27,28)/t10-,11-,12-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 468.28 g/mol, XLogP of -0.05, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71812842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).