[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid

C12H17N2O8P — CID 177041326

IUPAC[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESCOC1[C@@H](/C=C/P(=O)(O)O)OCC1(OC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N2O8P/c1-20-10-8(4-6-23(17,18)19)22-7-12(10,21-2)14-5-3-9(15)13-11(14)16/h3-6,8,10H,7H2,1-2H3,(H,13,15,16)(H2,17,18,19)/b6-4+/t8-,10?,12?/m1/s1
InChIKeyIADUNIQJORWRFL-VHMWOKHXSA-N
MW348.25 g/mol
LogP-1.06
Rot. Bonds5

About [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 177041326) has the molecular formula C12H17N2O8P and a molecular weight of 348.25 g/mol. Its IUPAC name is [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid
PubChem CID177041326
Molecular FormulaC12H17N2O8P
Molecular Weight348.25 g/mol
Exact Mass348.07
IUPAC Name[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid
SMILESCOC1[C@@H](/C=C/P(=O)(O)O)OCC1(OC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C12H17N2O8P/c1-20-10-8(4-6-23(17,18)19)22-7-12(10,21-2)14-5-3-9(15)13-11(14)16/h3-6,8,10H,7H2,1-2H3,(H,13,15,16)(H2,17,18,19)/b6-4+/t8-,10?,12?/m1/s1
InChIKeyIADUNIQJORWRFL-VHMWOKHXSA-N
XLogP-1.06
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4R,5S)-4-amino-5-(hydroxymethyl)-3-methoxyoxolan-3-yl]pyrimidine-2,4-dione
CID 174097775
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 118933232
2-[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenylphosphonic acid
CID 68594152
[(E)-2-[(1R,2R,3S,4S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(methoxy)phosphinothioyl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365171
1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172550658
[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]ethenyl]-methoxyphosphinic acid
CID 174010645
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 170659357
[(E)-2-[(1R,2R,3S)-4-(2,4-dioxopyrimidin-1-yl)-2-[hydroxy(2-methylsulfanylethoxy)phosphoryl]oxy-3-methoxycyclopentyl]ethenyl]phosphonic acid
CID 170365031
1-[(2R,3R,4R,5R)-2-(2-aminoethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156637980
1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium
CID 146660224
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-5-fluoro-4-hydroxy-2-(1-hydroxyethyl)oxolan-3-yl] dihydrogen phosphate
CID 150802037

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid (CID 177041326) is [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid is COC1[C@@H](/C=C/P(=O)(O)O)OCC1(OC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid?
The InChIKey is IADUNIQJORWRFL-VHMWOKHXSA-N. The full InChI is InChI=1S/C12H17N2O8P/c1-20-10-8(4-6-23(17,18)19)22-7-12(10,21-2)14-5-3-9(15)13-11(14)16/h3-6,8,10H,7H2,1-2H3,(H,13,15,16)(H2,17,18,19)/b6-4+/t8-,10?,12?/m1/s1.
What are the key properties of [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 348.25 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 177041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).