1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H27N2O7P — CID 162358254

IUPAC1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O)OCC
InChIInChI=1S/C16H27N2O7P/c1-5-23-26(22,24-6-2)9-11(4)14-12(19)7-13(25-14)18-8-10(3)15(20)17-16(18)21/h8,11-14,19H,5-7,9H2,1-4H3,(H,17,20,21)/t11-,12?,13-,14-/m1/s1
InChIKeyKHHRWIJMRVGAGM-ZXCYLUJYSA-N
MW390.37 g/mol
LogP1.40
Rot. Bonds8

About 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 162358254) has the molecular formula C16H27N2O7P and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID162358254
Molecular FormulaC16H27N2O7P
Molecular Weight390.37 g/mol
Exact Mass390.16
IUPAC Name1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(C[C@@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O)OCC
InChIInChI=1S/C16H27N2O7P/c1-5-23-26(22,24-6-2)9-11(4)14-12(19)7-13(25-14)18-8-10(3)15(20)17-16(18)21/h8,11-14,19H,5-7,9H2,1-4H3,(H,17,20,21)/t11-,12?,13-,14-/m1/s1
InChIKeyKHHRWIJMRVGAGM-ZXCYLUJYSA-N
XLogP1.40
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,5S)-5-[(2R)-1-diethoxyphosphorylpropan-2-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880803
1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
1-[(2R,4R,5S)-4-(diethoxyphosphorylmethyl)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3009330
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
CID 18531019
CID 18531019
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67875373

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 162358254) is 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(C[C@@H](C)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1O)OCC.
What is the InChIKey of 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is KHHRWIJMRVGAGM-ZXCYLUJYSA-N. The full InChI is InChI=1S/C16H27N2O7P/c1-5-23-26(22,24-6-2)9-11(4)14-12(19)7-13(25-14)18-8-10(3)15(20)17-16(18)21/h8,11-14,19H,5-7,9H2,1-4H3,(H,17,20,21)/t11-,12?,13-,14-/m1/s1.
What are the key properties of 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 390.37 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 162358254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).