1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H21N2O6P — CID 163543710

IUPAC1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(COP(C)(=O)Oc2ccccc2)CC[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C17H21N2O6P/c1-17(12-23-26(2,22)25-13-6-4-3-5-7-13)10-8-15(24-17)19-11-9-14(20)18-16(19)21/h3-7,9,11,15H,8,10,12H2,1-2H3,(H,18,20,21)/t15-,17+,26?/m1/s1
InChIKeyFDFQGGVYSMLKSP-VETPBDLOSA-N
MW380.34 g/mol
LogP2.52
Rot. Bonds6

About 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 163543710) has the molecular formula C17H21N2O6P and a molecular weight of 380.34 g/mol. Its IUPAC name is 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID163543710
Molecular FormulaC17H21N2O6P
Molecular Weight380.34 g/mol
Exact Mass380.11
IUPAC Name1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(COP(C)(=O)Oc2ccccc2)CC[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C17H21N2O6P/c1-17(12-23-26(2,22)25-13-6-4-3-5-7-13)10-8-15(24-17)19-11-9-14(20)18-16(19)21/h3-7,9,11,15H,8,10,12H2,1-2H3,(H,18,20,21)/t15-,17+,26?/m1/s1
InChIKeyFDFQGGVYSMLKSP-VETPBDLOSA-N
XLogP2.52
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 19775087
1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 54125745
[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123936728
[(2S,5S)-2-cyano-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67875666
1-[(3R,4S,5R)-3-azido-5-[[(cyclohexylamino)-phenoxyphosphoryl]oxymethyl]-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70914785
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123789736
1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl oxane-4-carboxylate
CID 172580921
1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidine-2,4-dione
CID 25269719
cyclobutyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142418836
cyclobutyl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556340

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 163543710) is 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is C[C@@]1(COP(C)(=O)Oc2ccccc2)CC[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is FDFQGGVYSMLKSP-VETPBDLOSA-N. The full InChI is InChI=1S/C17H21N2O6P/c1-17(12-23-26(2,22)25-13-6-4-3-5-7-13)10-8-15(24-17)19-11-9-14(20)18-16(19)21/h3-7,9,11,15H,8,10,12H2,1-2H3,(H,18,20,21)/t15-,17+,26?/m1/s1.
What are the key properties of 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 380.34 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-methyl-5-[[methyl(phenoxy)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163543710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).