[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C19H30N2O12S2 — CID 89474142

IUPAC[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@]1(C)[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C19H30N2O12S2/c1-6-7-10-29-18(3)15(32-13(2)22)16(21-9-8-14(23)20-17(21)24)33-19(18,11-30-34(4,25)26)12-31-35(5,27)28/h8-9,15-16H,6-7,10-12H2,1-5H3,(H,20,23,24)/t15-,16+,18+/m0/s1
InChIKeyHWUIXKHICRIBLE-LZLYRXPVSA-N
MW542.59 g/mol
LogP-0.74
Rot. Bonds12

About [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 89474142) has the molecular formula C19H30N2O12S2 and a molecular weight of 542.59 g/mol. Its IUPAC name is [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID89474142
Molecular FormulaC19H30N2O12S2
Molecular Weight542.59 g/mol
Exact Mass542.12
IUPAC Name[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@]1(C)[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C19H30N2O12S2/c1-6-7-10-29-18(3)15(32-13(2)22)16(21-9-8-14(23)20-17(21)24)33-19(18,11-30-34(4,25)26)12-31-35(5,27)28/h8-9,15-16H,6-7,10-12H2,1-5H3,(H,20,23,24)/t15-,16+,18+/m0/s1
InChIKeyHWUIXKHICRIBLE-LZLYRXPVSA-N
XLogP-0.74
TPSA186.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 121002322
1-[(1S,6S,8R)-3-butoxy-6-(hydroxymethyl)-4,7-dioxa-2-azatricyclo[4.2.1.03,9]nonan-8-yl]pyrimidine-2,4-dione
CID 129256853
[(2R,3R,4R,5R)-3-acetyloxy-5-(2,4-dioxo(413C)pyrimidin-1-yl)-4-hydroxy-2-(trideuteriomethyl)oxolan-2-yl]methyl acetate
CID 87400907
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[(2R,3S,4S)-3,4-diacetyloxy-2-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 71101441
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
methyl (2S,3R,5S)-2-(butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-3-methyloxolane-3-carboxylate
CID 71241389
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
[(2R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylsulfamoyloxymethyl)oxolan-3-yl] acetate
CID 5274318
ethyl (2R,3R)-2-amino-3-[(2S,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-3-hydroxypropanoate
CID 86587948
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-2-fluoro-4-methyloxolan-3-yl] acetate
CID 137453942

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 89474142) is [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CCCCO[C@]1(C)[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is HWUIXKHICRIBLE-LZLYRXPVSA-N. The full InChI is InChI=1S/C19H30N2O12S2/c1-6-7-10-29-18(3)15(32-13(2)22)16(21-9-8-14(23)20-17(21)24)33-19(18,11-30-34(4,25)26)12-31-35(5,27)28/h8-9,15-16H,6-7,10-12H2,1-5H3,(H,20,23,24)/t15-,16+,18+/m0/s1.
What are the key properties of [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 542.59 g/mol, XLogP of -0.74, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 89474142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).