[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

C19H23N2O8P — CID 11133924

IUPAC[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCOP(=O)(OC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H23N2O8P/c1-12-10-21(19(24)20-17(12)22)16-9-15(30(25,26-2)27-3)14(29-16)11-28-18(23)13-7-5-4-6-8-13/h4-8,10,14-16H,9,11H2,1-3H3,(H,20,22,24)/t14-,15+,16-/m1/s1
InChIKeyNWNWGBWTNVOVRC-OWCLPIDISA-N
MW438.37 g/mol
LogP1.84
Rot. Bonds7

About [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 11133924) has the molecular formula C19H23N2O8P and a molecular weight of 438.37 g/mol. Its IUPAC name is [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID11133924
Molecular FormulaC19H23N2O8P
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESCOP(=O)(OC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C19H23N2O8P/c1-12-10-21(19(24)20-17(12)22)16-9-15(30(25,26-2)27-3)14(29-16)11-28-18(23)13-7-5-4-6-8-13/h4-8,10,14-16H,9,11H2,1-3H3,(H,20,22,24)/t14-,15+,16-/m1/s1
InChIKeyNWNWGBWTNVOVRC-OWCLPIDISA-N
XLogP1.84
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
CID 11366205
CID 11366205
[(2S,3S,5S)-3-[5-(4-fluorophenyl)tetrazol-2-yl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 100906660
[(2R,3S,5S)-3-benzoyloxy-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10050096
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
1-[(2S,4R,5S)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90702057
1-[(4S,5R)-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 68952088

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 11133924) is [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is COP(=O)(OC)[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is NWNWGBWTNVOVRC-OWCLPIDISA-N. The full InChI is InChI=1S/C19H23N2O8P/c1-12-10-21(19(24)20-17(12)22)16-9-15(30(25,26-2)27-3)14(29-16)11-28-18(23)13-7-5-4-6-8-13/h4-8,10,14-16H,9,11H2,1-3H3,(H,20,22,24)/t14-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 438.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-dimethoxyphosphoryl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 11133924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).