[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

C13H18N2O9PS+ — CID 123326675

IUPAC[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCOC1C(O[P+](=O)S)C(CC(C(=O)O)C(=O)O)OC1N1C=CC(=O)NC1
InChIInChI=1S/C13H17N2O9PS/c1-22-10-9(24-25(21)26)7(4-6(12(17)18)13(19)20)23-11(10)15-3-2-8(16)14-5-15/h2-3,6-7,9-11H,4-5H2,1H3,(H3-,14,16,17,18,19,20,21,26)/p+1
InChIKeyNCYANEBFYYNSTH-UHFFFAOYSA-O
MW409.33 g/mol
LogP-0.22
Rot. Bonds8

About [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium

[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 123326675) has the molecular formula C13H18N2O9PS+ and a molecular weight of 409.33 g/mol. Its IUPAC name is [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID123326675
Molecular FormulaC13H18N2O9PS+
Molecular Weight409.33 g/mol
Exact Mass409.05
IUPAC Name[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCOC1C(O[P+](=O)S)C(CC(C(=O)O)C(=O)O)OC1N1C=CC(=O)NC1
InChIInChI=1S/C13H17N2O9PS/c1-22-10-9(24-25(21)26)7(4-6(12(17)18)13(19)20)23-11(10)15-3-2-8(16)14-5-15/h2-3,6-7,9-11H,4-5H2,1H3,(H3-,14,16,17,18,19,20,21,26)/p+1
InChIKeyNCYANEBFYYNSTH-UHFFFAOYSA-O
XLogP-0.22
TPSA151.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 54592082
3-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 123889381
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523
bis(3-methylbutyl) 2-[[[4-chloro-3-hydroxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butanedioate
CID 123720245
1-[5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 123814286
3-[4-hydroxy-5-(hydroxymethyl)-3-(2-methoxycyclopentyl)oxyoxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 90955397
[5-[(2E)-2-ethylidene-4-oxopyrimidin-1-yl]-4-methoxy-2-[[4-(2-methylpropoxysulfonyl)triazol-1-yl]methyl]oxolan-3-yl] acetate
CID 177194999
[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 123428882
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
[(2R,3R,4R,5R)-5-(6-acetyl-6-amino-2-oxo-1H-pyrimidin-3-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphonamidous acid
CID 152777981
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 14606957

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 123326675) is [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is COC1C(O[P+](=O)S)C(CC(C(=O)O)C(=O)O)OC1N1C=CC(=O)NC1.
What is the InChIKey of [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is NCYANEBFYYNSTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N2O9PS/c1-22-10-9(24-25(21)26)7(4-6(12(17)18)13(19)20)23-11(10)15-3-2-8(16)14-5-15/h2-3,6-7,9-11H,4-5H2,1H3,(H3-,14,16,17,18,19,20,21,26)/p+1.
What are the key properties of [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 409.33 g/mol, XLogP of -0.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 123326675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).