1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione

C14H23N2O9P — CID 163767382

IUPAC1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione
SMILESCOP(=O)(/C=C/[C@H](COCCO)O[C@H](CO)n1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C14H23N2O9P/c1-22-26(21,23-2)8-4-11(10-24-7-6-17)25-13(9-18)16-5-3-12(19)15-14(16)20/h3-5,8,11,13,17-18H,6-7,9-10H2,1-2H3,(H,15,19,20)/b8-4+/t11-,13-/m1/s1
InChIKeyMDNBDUQLBQIWPU-GRPWJJFYSA-N
MW394.32 g/mol
LogP-0.58
Rot. Bonds12

About 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione

1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione (PubChem CID 163767382) has the molecular formula C14H23N2O9P and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione
PubChem CID163767382
Molecular FormulaC14H23N2O9P
Molecular Weight394.32 g/mol
Exact Mass394.11
IUPAC Name1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione
SMILESCOP(=O)(/C=C/[C@H](COCCO)O[C@H](CO)n1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C14H23N2O9P/c1-22-26(21,23-2)8-4-11(10-24-7-6-17)25-13(9-18)16-5-3-12(19)15-14(16)20/h3-5,8,11,13,17-18H,6-7,9-10H2,1-2H3,(H,15,19,20)/b8-4+/t11-,13-/m1/s1
InChIKeyMDNBDUQLBQIWPU-GRPWJJFYSA-N
XLogP-0.58
TPSA149.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
CID 159995900
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
3-[[di(propan-2-yl)amino]-[ethyl(propan-2-yl)amino]phosphanyl]oxypropanenitrile;1-[(1R)-1-[(E,2R)-1-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione;1-[(1R)-1-[(E,2R)-1-hydroxy-4-[methoxy(methyl)phosphoryl]but-3-en-2-yl]oxy-2-(2-methoxyethoxy)ethyl]pyrimidine-2,4-dione
CID 159086466
1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
CID 170179484
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
[3-(2,4-dioxopyrimidin-1-yl)-4-hydroxybutoxy]methylphosphonic acid
CID 11254871
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
CID 7044802

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione (CID 163767382) is 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione is COP(=O)(/C=C/[C@H](COCCO)O[C@H](CO)n1ccc(=O)[nH]c1=O)OC.
What is the InChIKey of 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione?
The InChIKey is MDNBDUQLBQIWPU-GRPWJJFYSA-N. The full InChI is InChI=1S/C14H23N2O9P/c1-22-26(21,23-2)8-4-11(10-24-7-6-17)25-13(9-18)16-5-3-12(19)15-14(16)20/h3-5,8,11,13,17-18H,6-7,9-10H2,1-2H3,(H,15,19,20)/b8-4+/t11-,13-/m1/s1.
What are the key properties of 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione?
1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione has a molecular weight of 394.32 g/mol, XLogP of -0.58, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 163767382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).