[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium

C20H32N2O11PS+ — CID 146660224

IUPAC[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium
SMILESCCC(CC)COC(=O)OCS[P+](=O)O[C@@H]1[C@@H](CO)OC[C@]1(OCCOC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H31N2O11PS/c1-4-14(5-2)11-29-19(26)31-13-35-34(27)33-17-15(10-23)30-12-20(17,32-9-8-28-3)22-7-6-16(24)21-18(22)25/h6-7,14-15,17,23H,4-5,8-13H2,1-3H3/p+1/t15-,17-,20-/m1/s1
InChIKeyJXHXMLYGSYUDNT-WRWLIDTKSA-O
MW539.52 g/mol
LogP1.57
Rot. Bonds15

About [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium

[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium (PubChem CID 146660224) has the molecular formula C20H32N2O11PS+ and a molecular weight of 539.52 g/mol. Its IUPAC name is [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium
PubChem CID146660224
Molecular FormulaC20H32N2O11PS+
Molecular Weight539.52 g/mol
Exact Mass539.15
IUPAC Name[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium
SMILESCCC(CC)COC(=O)OCS[P+](=O)O[C@@H]1[C@@H](CO)OC[C@]1(OCCOC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H31N2O11PS/c1-4-14(5-2)11-29-19(26)31-13-35-34(27)33-17-15(10-23)30-12-20(17,32-9-8-28-3)22-7-6-16(24)21-18(22)25/h6-7,14-15,17,23H,4-5,8-13H2,1-3H3/p+1/t15-,17-,20-/m1/s1
InChIKeyJXHXMLYGSYUDNT-WRWLIDTKSA-O
XLogP1.57
TPSA164.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S,4R,5S)-4-amino-5-(hydroxymethyl)-3-methoxyoxolan-3-yl]pyrimidine-2,4-dione
CID 174097775
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66840745
[(3R,4S)-4-(2-hydroxyethoxy)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 163441075
1-[(2R,3R,4R,5R)-2-cyclopropyl-4-dihydroxyphosphinothioyloxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 172550658
[(E)-2-[(2R)-4-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]ethenyl]phosphonic acid
CID 177041326
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
1-[(2R,3R,4R,5S)-4-amino-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 168819412
methyl 2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetate
CID 67381935
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
[(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
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium?
The IUPAC name of [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium (CID 146660224) is [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium?
The canonical SMILES for [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium is CCC(CC)COC(=O)OCS[P+](=O)O[C@@H]1[C@@H](CO)OC[C@]1(OCCOC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium?
The InChIKey is JXHXMLYGSYUDNT-WRWLIDTKSA-O. The full InChI is InChI=1S/C20H31N2O11PS/c1-4-14(5-2)11-29-19(26)31-13-35-34(27)33-17-15(10-23)30-12-20(17,32-9-8-28-3)22-7-6-16(24)21-18(22)25/h6-7,14-15,17,23H,4-5,8-13H2,1-3H3/p+1/t15-,17-,20-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium?
[(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium has a molecular weight of 539.52 g/mol, XLogP of 1.57, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-ethylbutoxycarbonyloxymethylsulfanyl)-oxophosphanium is sourced from PubChem (CID 146660224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).