2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate

C34H48N2O15S — CID 87267482

IUPAC2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(=O)c(C)cn([C@@H]3O[C@H](COC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)[C@@H]3OC(=O)OC(C)(C)C)c2=O)cc1
InChIInChI=1S/C34H48N2O15S/c1-20-12-14-22(15-13-20)52(42,43)45-17-16-35-26(37)21(2)18-36(28(35)38)27-25(48-31(41)51-34(9,10)11)24(47-30(40)50-33(6,7)8)23(46-27)19-44-29(39)49-32(3,4)5/h12-15,18,23-25,27H,16-17,19H2,1-11H3/t23-,24-,25+,27-/m1/s1
InChIKeyJDHVXCBHVKBEHH-HIQYAUPDSA-N
MW756.82 g/mol
LogP4.52
Rot. Bonds10

About 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate

2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 87267482) has the molecular formula C34H48N2O15S and a molecular weight of 756.82 g/mol. Its IUPAC name is 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID87267482
Molecular FormulaC34H48N2O15S
Molecular Weight756.82 g/mol
Exact Mass756.28
IUPAC Name2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(=O)c(C)cn([C@@H]3O[C@H](COC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)[C@@H]3OC(=O)OC(C)(C)C)c2=O)cc1
InChIInChI=1S/C34H48N2O15S/c1-20-12-14-22(15-13-20)52(42,43)45-17-16-35-26(37)21(2)18-36(28(35)38)27-25(48-31(41)51-34(9,10)11)24(47-30(40)50-33(6,7)8)23(46-27)19-44-29(39)49-32(3,4)5/h12-15,18,23-25,27H,16-17,19H2,1-11H3/t23-,24-,25+,27-/m1/s1
InChIKeyJDHVXCBHVKBEHH-HIQYAUPDSA-N
XLogP4.52
TPSA203.19 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate 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

tert-butyl [(3S,4R,5R)-2-[3-(2-(18F)fluoroethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-yl] carbonate
CID 88953514
[(2R,3S)-5-[3-(2-azidoethyl)-5-methyl-2,4-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-3-yl] tert-butyl carbonate;tert-butyl [(2R,3S)-5-[3-[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]-5-methyl-2,4-dioxopyrimidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-3-yl] carbonate;tert-butyl [(2R,3S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-3-yl] carbonate;deuterio(fluoro)methane;ethyl 4-methylbenzenesulfonate;3-[2-[4-(fluoromethyl)triazol-1-yl]ethyl]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane;2-[4-[[5-methyl-3-[(4S,5R)-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl]triazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 157183182
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
[(2R,3R,4R,5R)-4-chloro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 10864192
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 87372698
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87408934
tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 102309115
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-3-(2-hydroxyethyl)-5-methylpyrimidine-2,4-dione
CID 15958318
[(2R,3S,4R,5R)-4-acetyloxy-5-[4-amino-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 87409133

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate (CID 87267482) is 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(=O)c(C)cn([C@@H]3O[C@H](COC(=O)OC(C)(C)C)[C@@H](OC(=O)OC(C)(C)C)[C@@H]3OC(=O)OC(C)(C)C)c2=O)cc1.
What is the InChIKey of 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is JDHVXCBHVKBEHH-HIQYAUPDSA-N. The full InChI is InChI=1S/C34H48N2O15S/c1-20-12-14-22(15-13-20)52(42,43)45-17-16-35-26(37)21(2)18-36(28(35)38)27-25(48-31(41)51-34(9,10)11)24(47-30(40)50-33(6,7)8)23(46-27)19-44-29(39)49-32(3,4)5/h12-15,18,23-25,27H,16-17,19H2,1-11H3/t23-,24-,25+,27-/m1/s1.
What are the key properties of 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate?
2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 756.82 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,3S,4R,5R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87267482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).