[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H16ClN2O9P — CID 102478580

IUPAC[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-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(Cl)cc1
InChIInChI=1S/C15H16ClN2O9P/c16-8-3-1-7(2-4-8)9-5-18(15(22)17-13(9)21)14-12(20)11(19)10(27-14)6-26-28(23,24)25/h1-5,10-12,14,19-20H,6H2,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1
InChIKeyDEUIBYQVAPOXSJ-HKUMRIAESA-N
MW434.73 g/mol
LogP-0.41
Rot. Bonds5

About [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 102478580) has the molecular formula C15H16ClN2O9P and a molecular weight of 434.73 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID102478580
Molecular FormulaC15H16ClN2O9P
Molecular Weight434.73 g/mol
Exact Mass434.03
IUPAC Name[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-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(Cl)cc1
InChIInChI=1S/C15H16ClN2O9P/c16-8-3-1-7(2-4-8)9-5-18(15(22)17-13(9)21)14-12(20)11(19)10(27-14)6-26-28(23,24)25/h1-5,10-12,14,19-20H,6H2,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1
InChIKeyDEUIBYQVAPOXSJ-HKUMRIAESA-N
XLogP-0.41
TPSA171.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.73
LogP ≤ 5-0.41
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)-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-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71812842
[(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
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,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,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
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
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-[5-(hydroxymethyl)thiophen-2-yl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 70680558

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 102478580) is [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-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(Cl)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is DEUIBYQVAPOXSJ-HKUMRIAESA-N. The full InChI is InChI=1S/C15H16ClN2O9P/c16-8-3-1-7(2-4-8)9-5-18(15(22)17-13(9)21)14-12(20)11(19)10(27-14)6-26-28(23,24)25/h1-5,10-12,14,19-20H,6H2,(H,17,21,22)(H2,23,24,25)/t10-,11-,12-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 434.73 g/mol, XLogP of -0.41, 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-[5-(4-chlorophenyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102478580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).