1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

C16H23ClN2O8S — CID 141420170

IUPAC1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(S(C)(=O)=O)C2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C16H23ClN2O8S/c1-7-6-19(14(23)18-12(7)22)13-9(17)16(24,28(5,25)26)11(27-13)8(20)10(21)15(2,3)4/h6,8-9,11,13,20,24H,1-5H3,(H,18,22,23)/t8?,9?,11-,13-,16-/m1/s1
InChIKeyFJHDSBOKIXGOPG-LRNQHSLLSA-N
MW438.89 g/mol
LogP-0.94
Rot. Bonds4

About 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 141420170) has the molecular formula C16H23ClN2O8S and a molecular weight of 438.89 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID141420170
Molecular FormulaC16H23ClN2O8S
Molecular Weight438.89 g/mol
Exact Mass438.09
IUPAC Name1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(S(C)(=O)=O)C2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C16H23ClN2O8S/c1-7-6-19(14(23)18-12(7)22)13-9(17)16(24,28(5,25)26)11(27-13)8(20)10(21)15(2,3)4/h6,8-9,11,13,20,24H,1-5H3,(H,18,22,23)/t8?,9?,11-,13-,16-/m1/s1
InChIKeyFJHDSBOKIXGOPG-LRNQHSLLSA-N
XLogP-0.94
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-2,2,2-triphenylethyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 141420168
chloromethane;1-[(3S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190487
1-[(2R,3R,4S,5S)-4-acetyl-3-bromo-4-hydroxy-5-(2-hydroxypropanoyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91327137
1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67641068
1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57210036
2-[(2S,5R)-4-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54094073
tert-butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
CID 101208050
5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide
CID 86744503
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 11303462
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 141420170) is 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(S(C)(=O)=O)C2Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is FJHDSBOKIXGOPG-LRNQHSLLSA-N. The full InChI is InChI=1S/C16H23ClN2O8S/c1-7-6-19(14(23)18-12(7)22)13-9(17)16(24,28(5,25)26)11(27-13)8(20)10(21)15(2,3)4/h6,8-9,11,13,20,24H,1-5H3,(H,18,22,23)/t8?,9?,11-,13-,16-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 438.89 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 141420170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).