[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

C13H16N2O10PS+ — CID 54592082

IUPAC[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCO[C@@H]1[C@H](O[P+](=O)S)C(CC(C(=O)O)C(=O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H15N2O10PS/c1-23-9-8(25-26(22)27)6(4-5(11(17)18)12(19)20)24-10(9)15-3-2-7(16)14-13(15)21/h2-3,5-6,8-10H,4H2,1H3,(H3-,14,16,17,18,19,20,21,22,27)/p+1/t6?,8-,9-,10-/m1/s1
InChIKeyWNIUXTZGTWKDIJ-JPMHVPNBSA-O
MW423.32 g/mol
LogP-0.40
Rot. Bonds8

About [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 54592082) has the molecular formula C13H16N2O10PS+ and a molecular weight of 423.32 g/mol. Its IUPAC name is [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID54592082
Molecular FormulaC13H16N2O10PS+
Molecular Weight423.32 g/mol
Exact Mass423.03
IUPAC Name[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCO[C@@H]1[C@H](O[P+](=O)S)C(CC(C(=O)O)C(=O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H15N2O10PS/c1-23-9-8(25-26(22)27)6(4-5(11(17)18)12(19)20)24-10(9)15-3-2-7(16)14-13(15)21/h2-3,5-6,8-10H,4H2,1H3,(H3-,14,16,17,18,19,20,21,22,27)/p+1/t6?,8-,9-,10-/m1/s1
InChIKeyWNIUXTZGTWKDIJ-JPMHVPNBSA-O
XLogP-0.40
TPSA174.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

[2-(2,2-dicarboxyethyl)-4-methoxy-5-(6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 123326675
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2R,3R,4R,5S)-5-(hydroxymethyl)-3-methoxy-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 170333749
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 54592082) is [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is CO[C@@H]1[C@H](O[P+](=O)S)C(CC(C(=O)O)C(=O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is WNIUXTZGTWKDIJ-JPMHVPNBSA-O. The full InChI is InChI=1S/C13H15N2O10PS/c1-23-9-8(25-26(22)27)6(4-5(11(17)18)12(19)20)24-10(9)15-3-2-7(16)14-13(15)21/h2-3,5-6,8-10H,4H2,1H3,(H3-,14,16,17,18,19,20,21,22,27)/p+1/t6?,8-,9-,10-/m1/s1.
What are the key properties of [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 423.32 g/mol, XLogP of -0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-2-(2,2-dicarboxyethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 54592082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).