[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate

C28H34N2O12S2 — CID 11479329

IUPAC[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
SMILESCc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@@H]2O)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C28H34N2O12S2/c1-20-14-29(27(33)30(25(20)32)19-38-15-21-10-6-4-7-11-21)26-23(31)24(39-16-22-12-8-5-9-13-22)28(42-26,17-40-43(2,34)35)18-41-44(3,36)37/h4-14,23-24,26,31H,15-19H2,1-3H3/t23-,24+,26+/m0/s1
InChIKeySWSKBFNOHRZWKY-BFLUCZKCSA-N
MW654.72 g/mol
LogP0.66
Rot. Bonds14

About [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate

[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate (PubChem CID 11479329) has the molecular formula C28H34N2O12S2 and a molecular weight of 654.72 g/mol. Its IUPAC name is [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
PubChem CID11479329
Molecular FormulaC28H34N2O12S2
Molecular Weight654.72 g/mol
Exact Mass654.16
IUPAC Name[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
SMILESCc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@@H]2O)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C28H34N2O12S2/c1-20-14-29(27(33)30(25(20)32)19-38-15-21-10-6-4-7-11-21)26-23(31)24(39-16-22-12-8-5-9-13-22)28(42-26,17-40-43(2,34)35)18-41-44(3,36)37/h4-14,23-24,26,31H,15-19H2,1-3H3/t23-,24+,26+/m0/s1
InChIKeySWSKBFNOHRZWKY-BFLUCZKCSA-N
XLogP0.66
TPSA178.66 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11664570
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
CID 10940958
1-[(1S,6S,8R,9R,11S)-11-methoxy-2-oxo-7,10-dioxatricyclo[6.2.1.01,6]undec-3-en-9-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 118028690
[(3S,4R,5R)-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11049983
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
N-[2-[(2R,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-2-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]oxyethyl]-2,2,2-trifluoroacetamide
CID 59119800
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
1-[(2R,4aR,7R,8S,8aS)-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 58062025
5-fluoro-1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068630

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate (CID 11479329) is [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate is Cc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc3ccccc3)[C@@H]2O)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The InChIKey is SWSKBFNOHRZWKY-BFLUCZKCSA-N. The full InChI is InChI=1S/C28H34N2O12S2/c1-20-14-29(27(33)30(25(20)32)19-38-15-21-10-6-4-7-11-21)26-23(31)24(39-16-22-12-8-5-9-13-22)28(42-26,17-40-43(2,34)35)18-41-44(3,36)37/h4-14,23-24,26,31H,15-19H2,1-3H3/t23-,24+,26+/m0/s1.
What are the key properties of [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
[(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate has a molecular weight of 654.72 g/mol, XLogP of 0.66, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-hydroxy-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).