1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione

C13H22N3O6P — CID 132851032

IUPAC1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2ccc(=O)[nH]c2=O)N(C)O1
InChIInChI=1S/C13H22N3O6P/c1-4-20-23(19,21-5-2)12-8-10(15(3)22-12)9-16-7-6-11(17)14-13(16)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,14,17,18)/t10-,12+/m0/s1
InChIKeyNIHCVYDFOYNDCP-CMPLNLGQSA-N
MW347.31 g/mol
LogP0.76
Rot. Bonds7

About 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione

1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione (PubChem CID 132851032) has the molecular formula C13H22N3O6P and a molecular weight of 347.31 g/mol. Its IUPAC name is 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione
PubChem CID132851032
Molecular FormulaC13H22N3O6P
Molecular Weight347.31 g/mol
Exact Mass347.12
IUPAC Name1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2ccc(=O)[nH]c2=O)N(C)O1
InChIInChI=1S/C13H22N3O6P/c1-4-20-23(19,21-5-2)12-8-10(15(3)22-12)9-16-7-6-11(17)14-13(16)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,14,17,18)/t10-,12+/m0/s1
InChIKeyNIHCVYDFOYNDCP-CMPLNLGQSA-N
XLogP0.76
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(3R,5S)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-5-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
CID 56969072
1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
CID 53325829
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
1-(cyclopenta-2,4-dien-1-ylmethyl)pyrimidine-2,4-dione
CID 15398145
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
[(2R,3S,4S,5R)-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2,3,4-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163189866
1-[8-[diethoxy(methyl)silyl]octyl]pyrimidine-2,4-dione
CID 169034393
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
2-benzyl-5-diethoxyphosphoryl-3-phenyl-1,2-oxazolidine
CID 15180764
1-[[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 102310039

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione (CID 132851032) is 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione is CCOP(=O)(OCC)[C@@H]1C[C@@H](Cn2ccc(=O)[nH]c2=O)N(C)O1.
What is the InChIKey of 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is NIHCVYDFOYNDCP-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H22N3O6P/c1-4-20-23(19,21-5-2)12-8-10(15(3)22-12)9-16-7-6-11(17)14-13(16)18/h6-7,10,12H,4-5,8-9H2,1-3H3,(H,14,17,18)/t10-,12+/m0/s1.
What are the key properties of 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione?
1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 347.31 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 132851032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).