[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C16H19N2O10P — CID 71813014

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N2O10P/c1-26-9-4-2-8(3-5-9)10-6-18(16(22)17-14(10)21)15-13(20)12(19)11(28-15)7-27-29(23,24)25/h2-6,11-13,15,19-20H,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyUFLLHMVOBPSREP-RGCMKSIDSA-N
MW430.31 g/mol
LogP-1.06
Rot. Bonds6

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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 71813014) has the molecular formula C16H19N2O10P and a molecular weight of 430.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID71813014
Molecular FormulaC16H19N2O10P
Molecular Weight430.31 g/mol
Exact Mass430.08
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N2O10P/c1-26-9-4-2-8(3-5-9)10-6-18(16(22)17-14(10)21)15-13(20)12(19)11(28-15)7-27-29(23,24)25/h2-6,11-13,15,19-20H,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1
InChIKeyUFLLHMVOBPSREP-RGCMKSIDSA-N
XLogP-1.06
TPSA180.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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)-5-[2,4-dioxo-5-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71812842
[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 122218272
[(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)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)sulfanyl-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] methyl phosphate
CID 54176719
[(2R,3S,4R,5R)-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71374245
[(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-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(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
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid
CID 68655252

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 71813014) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UFLLHMVOBPSREP-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H19N2O10P/c1-26-9-4-2-8(3-5-9)10-6-18(16(22)17-14(10)21)15-13(20)12(19)11(28-15)7-27-29(23,24)25/h2-6,11-13,15,19-20H,7H2,1H3,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 430.31 g/mol, XLogP of -1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 71813014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).