[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate

C27H30N2O12S2 — CID 11664570

IUPAC[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-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(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H30N2O12S2/c1-18-14-28(26(33)29(23(18)31)24(32)20-12-8-5-9-13-20)25-21(30)22(38-15-19-10-6-4-7-11-19)27(41-25,16-39-42(2,34)35)17-40-43(3,36)37/h4-14,21-22,25,30H,15-17H2,1-3H3/t21-,22-,25-/m1/s1
InChIKeyRHWXFTKZOXWQIX-TZBSWOFLSA-N
MW638.67 g/mol
LogP0.17
Rot. Bonds11

About [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate

[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate (PubChem CID 11664570) has the molecular formula C27H30N2O12S2 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
PubChem CID11664570
Molecular FormulaC27H30N2O12S2
Molecular Weight638.67 g/mol
Exact Mass638.12
IUPAC Name[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-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(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C27H30N2O12S2/c1-18-14-28(26(33)29(23(18)31)24(32)20-12-8-5-9-13-20)25-21(30)22(38-15-19-10-6-4-7-11-19)27(41-25,16-39-42(2,34)35)17-40-43(3,36)37/h4-14,21-22,25,30H,15-17H2,1-3H3/t21-,22-,25-/m1/s1
InChIKeyRHWXFTKZOXWQIX-TZBSWOFLSA-N
XLogP0.17
TPSA186.50 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate with MolForge

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Related Compounds

[(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
[(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
[(3S,4R,5R)-4-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11049983
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate
CID 11282814
1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 88542485
1-[(2R,3R,5S)-5-ethyl-3-hydroxy-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5S)-5-ethyl-3-methyl-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160579516
[(3S,5S)-2-acetyloxy-5-(methylsulfonyloxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 58879645
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
tert-butyl 3-[(2R,3R,4R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-cyano-4-[methyl(methylsulfonyl)amino]-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 11308428

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(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) is [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-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(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
The InChIKey is RHWXFTKZOXWQIX-TZBSWOFLSA-N. The full InChI is InChI=1S/C27H30N2O12S2/c1-18-14-28(26(33)29(23(18)31)24(32)20-12-8-5-9-13-20)25-21(30)22(38-15-19-10-6-4-7-11-19)27(41-25,16-39-42(2,34)35)17-40-43(3,36)37/h4-14,21-22,25,30H,15-17H2,1-3H3/t21-,22-,25-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate?
[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate has a molecular weight of 638.67 g/mol, XLogP of 0.17, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 11664570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).