[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

C21H25F3N2O13S3 — CID 10974383

IUPAC[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C21H25F3N2O13S3/c1-13-9-26(19(28)25-17(13)27)18-15(39-42(33,34)21(22,23)24)16(35-10-14-7-5-4-6-8-14)20(38-18,11-36-40(2,29)30)12-37-41(3,31)32/h4-9,15-16,18H,10-12H2,1-3H3,(H,25,27,28)/t15-,16-,18+/m0/s1
InChIKeyODEPBWGSLLPTNG-XYJFISCASA-N
MW666.63 g/mol
LogP-0.11
Rot. Bonds12

About [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate

[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (PubChem CID 10974383) has the molecular formula C21H25F3N2O13S3 and a molecular weight of 666.63 g/mol. Its IUPAC name is [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
PubChem CID10974383
Molecular FormulaC21H25F3N2O13S3
Molecular Weight666.63 g/mol
Exact Mass666.05
IUPAC Name[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
SMILESCc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C21H25F3N2O13S3/c1-13-9-26(19(28)25-17(13)27)18-15(39-42(33,34)21(22,23)24)16(35-10-14-7-5-4-6-8-14)20(38-18,11-36-40(2,29)30)12-37-41(3,31)32/h4-9,15-16,18H,10-12H2,1-3H3,(H,25,27,28)/t15-,16-,18+/m0/s1
InChIKeyODEPBWGSLLPTNG-XYJFISCASA-N
XLogP-0.11
TPSA203.43 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.63
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
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
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
[(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
[(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
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate (CID 10974383) is [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is Cc1cn([C@@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@@H]2OS(=O)(=O)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is ODEPBWGSLLPTNG-XYJFISCASA-N. The full InChI is InChI=1S/C21H25F3N2O13S3/c1-13-9-26(19(28)25-17(13)27)18-15(39-42(33,34)21(22,23)24)16(35-10-14-7-5-4-6-8-14)20(38-18,11-36-40(2,29)30)12-37-41(3,31)32/h4-9,15-16,18H,10-12H2,1-3H3,(H,25,27,28)/t15-,16-,18+/m0/s1.
What are the key properties of [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate?
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 666.63 g/mol, XLogP of -0.11, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10974383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).