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

C16H19N2O8P — CID 90663788

IUPAC[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/t12-,13+,14+/m0/s1
InChIKeyVXEMJHOYOBDZHI-BFHYXJOUSA-N
MW398.31 g/mol
LogP0.27
Rot. Bonds5

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

[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663788) has the molecular formula C16H19N2O8P and a molecular weight of 398.31 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663788
Molecular FormulaC16H19N2O8P
Molecular Weight398.31 g/mol
Exact Mass398.09
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/t12-,13+,14+/m0/s1
InChIKeyVXEMJHOYOBDZHI-BFHYXJOUSA-N
XLogP0.27
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 90663788) is [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is VXEMJHOYOBDZHI-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H19N2O8P/c1-9-2-4-10(5-3-9)11-7-18(16(21)17-15(11)20)14-6-12(19)13(26-14)8-25-27(22,23)24/h2-5,7,12-14,19H,6,8H2,1H3,(H,17,20,21)(H2,22,23,24)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 398.31 g/mol, XLogP of 0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[5-(4-methylphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).