[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

C17H26N3O13P2S+ — CID 123428882

IUPAC[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCCC1(COP(=O)(O)NCCC(C(=O)O)C(=O)O)OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[P+](=O)S
InChIInChI=1S/C17H25N3O13P2S/c1-3-17(8-31-35(28,29)18-6-4-9(14(22)23)15(24)25)12(33-34(27)36)11(30-2)13(32-17)20-7-5-10(21)19-16(20)26/h5,7,9,11-13H,3-4,6,8H2,1-2H3,(H5-,18,19,21,22,23,24,25,26,27,28,29,36)/p+1
InChIKeyPMGDXJATBLKPER-UHFFFAOYSA-O
MW574.42 g/mol
LogP0.08
Rot. Bonds14

About [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium

[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (PubChem CID 123428882) has the molecular formula C17H26N3O13P2S+ and a molecular weight of 574.42 g/mol. Its IUPAC name is [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.

Molecular Properties

Compound Name[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
PubChem CID123428882
Molecular FormulaC17H26N3O13P2S+
Molecular Weight574.42 g/mol
Exact Mass574.07
IUPAC Name[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
SMILESCCC1(COP(=O)(O)NCCC(C(=O)O)C(=O)O)OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[P+](=O)S
InChIInChI=1S/C17H25N3O13P2S/c1-3-17(8-31-35(28,29)18-6-4-9(14(22)23)15(24)25)12(33-34(27)36)11(30-2)13(32-17)20-7-5-10(21)19-16(20)26/h5,7,9,11-13H,3-4,6,8H2,1-2H3,(H5-,18,19,21,22,23,24,25,26,27,28,29,36)/p+1
InChIKeyPMGDXJATBLKPER-UHFFFAOYSA-O
XLogP0.08
TPSA232.78 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.42
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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
[[[5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-methyl-3-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 163627837
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 130469164
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
(2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 87400870
1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
3-[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxy-2-propyloxolan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 174100754
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The IUPAC name of [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium (CID 123428882) is [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium.
What is the SMILES notation for [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The canonical SMILES for [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is CCC1(COP(=O)(O)NCCC(C(=O)O)C(=O)O)OC(n2ccc(=O)[nH]c2=O)C(OC)C1O[P+](=O)S.
What is the InChIKey of [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
The InChIKey is PMGDXJATBLKPER-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O13P2S/c1-3-17(8-31-35(28,29)18-6-4-9(14(22)23)15(24)25)12(33-34(27)36)11(30-2)13(32-17)20-7-5-10(21)19-16(20)26/h5,7,9,11-13H,3-4,6,8H2,1-2H3,(H5-,18,19,21,22,23,24,25,26,27,28,29,36)/p+1.
What are the key properties of [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium?
[2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium has a molecular weight of 574.42 g/mol, XLogP of 0.08, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3,3-dicarboxypropylamino)-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium is sourced from PubChem (CID 123428882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).