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

C22H28N2O11S3 — CID 10940958

IUPACS-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28N2O11S3/c1-14-10-24(21(27)23-19(14)26)20-17(36-15(2)25)18(32-11-16-8-6-5-7-9-16)22(35-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20-/m1/s1
InChIKeyHVWVHRNLRYXNPR-WSTZPKSXSA-N
MW592.67 g/mol
LogP0.30
Rot. Bonds11

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

S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate (PubChem CID 10940958) has the molecular formula C22H28N2O11S3 and a molecular weight of 592.67 g/mol. Its IUPAC name is S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
PubChem CID10940958
Molecular FormulaC22H28N2O11S3
Molecular Weight592.67 g/mol
Exact Mass592.09
IUPAC NameS-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate
SMILESCC(=O)S[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28N2O11S3/c1-14-10-24(21(27)23-19(14)26)20-17(36-15(2)25)18(32-11-16-8-6-5-7-9-16)22(35-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20-/m1/s1
InChIKeyHVWVHRNLRYXNPR-WSTZPKSXSA-N
XLogP0.30
TPSA177.13 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(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
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
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
[(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
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
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
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

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate?
The IUPAC name of S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate (CID 10940958) is S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate.
What is the SMILES notation for S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate?
The canonical SMILES for S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate is CC(=O)S[C@H]1[C@H](n2cc(C)c(=O)[nH]c2=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate?
The InChIKey is HVWVHRNLRYXNPR-WSTZPKSXSA-N. The full InChI is InChI=1S/C22H28N2O11S3/c1-14-10-24(21(27)23-19(14)26)20-17(36-15(2)25)18(32-11-16-8-6-5-7-9-16)22(35-20,12-33-37(3,28)29)13-34-38(4,30)31/h5-10,17-18,20H,11-13H2,1-4H3,(H,23,26,27)/t17-,18+,20-/m1/s1.
What are the key properties of S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate?
S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate has a molecular weight of 592.67 g/mol, XLogP of 0.30, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R,4R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] ethanethioate is sourced from PubChem (CID 10940958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).