1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C17H20N2O7S — CID 21117241

IUPAC1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C(O)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C17H20N2O7S/c1-9-3-5-11(6-4-9)27(24,25)16(22)14-12(20)7-13(26-14)19-8-10(2)15(21)18-17(19)23/h3-6,8,12-14,16,20,22H,7H2,1-2H3,(H,18,21,23)/t12-,13+,14-,16?/m0/s1
InChIKeyFQMXYPLAGZLTQA-OJEWEXDKSA-N
MW396.42 g/mol
LogP-0.41
Rot. Bonds4

About 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 21117241) has the molecular formula C17H20N2O7S and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID21117241
Molecular FormulaC17H20N2O7S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C(O)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
InChIInChI=1S/C17H20N2O7S/c1-9-3-5-11(6-4-9)27(24,25)16(22)14-12(20)7-13(26-14)19-8-10(2)15(21)18-17(19)23/h3-6,8,12-14,16,20,22H,7H2,1-2H3,(H,18,21,23)/t12-,13+,14-,16?/m0/s1
InChIKeyFQMXYPLAGZLTQA-OJEWEXDKSA-N
XLogP-0.41
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl] 4-methylbenzenesulfonate
CID 102160432
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,4S,5S)-5-[(1,3-diphenylimidazolidin-2-yl)-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159720661
[[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethyl]phosphonic acid
CID 69200333
1-[(2R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25134798
1-[(2R,4S,5R)-4,5-dihydroxyoxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14079545
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008
1-[(1S,3R)-6-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-5-methylpyrimidine-2,4-dione
CID 139505571
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 21117241) is 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)C(O)[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.
What is the InChIKey of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FQMXYPLAGZLTQA-OJEWEXDKSA-N. The full InChI is InChI=1S/C17H20N2O7S/c1-9-3-5-11(6-4-9)27(24,25)16(22)14-12(20)7-13(26-14)19-8-10(2)15(21)18-17(19)23/h3-6,8,12-14,16,20,22H,7H2,1-2H3,(H,18,21,23)/t12-,13+,14-,16?/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 396.42 g/mol, XLogP of -0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 21117241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).