[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

C12H16N2O8S — CID 153434502

IUPAC[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCc1cn([C@@H]2O[C@@]3(COS(C)(=O)=O)COC2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O8S/c1-6-3-14(11(17)13-9(6)16)10-7-8(15)12(22-10,4-20-7)5-21-23(2,18)19/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,17)/t7?,8-,10-,12-/m1/s1
InChIKeySRDOYCZFXMXWLQ-GEYFKDNZSA-N
MW348.33 g/mol
LogP-2.15
Rot. Bonds4

About [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate

[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (PubChem CID 153434502) has the molecular formula C12H16N2O8S and a molecular weight of 348.33 g/mol. Its IUPAC name is [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
PubChem CID153434502
Molecular FormulaC12H16N2O8S
Molecular Weight348.33 g/mol
Exact Mass348.06
IUPAC Name[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
SMILESCc1cn([C@@H]2O[C@@]3(COS(C)(=O)=O)COC2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O8S/c1-6-3-14(11(17)13-9(6)16)10-7-8(15)12(22-10,4-20-7)5-21-23(2,18)19/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,17)/t7?,8-,10-,12-/m1/s1
InChIKeySRDOYCZFXMXWLQ-GEYFKDNZSA-N
XLogP-2.15
TPSA136.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate with MolForge

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Related Compounds

1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 15374271
1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 167109193
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
CID 159283519
propan-2-yl 2-[[[(3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155013533
propan-2-yl (2S)-2-[[[(1R,3R,4R,7S)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90125473
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The IUPAC name of [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate (CID 153434502) is [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is Cc1cn([C@@H]2O[C@@]3(COS(C)(=O)=O)COC2[C@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
The InChIKey is SRDOYCZFXMXWLQ-GEYFKDNZSA-N. The full InChI is InChI=1S/C12H16N2O8S/c1-6-3-14(11(17)13-9(6)16)10-7-8(15)12(22-10,4-20-7)5-21-23(2,18)19/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,17)/t7?,8-,10-,12-/m1/s1.
What are the key properties of [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate?
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate has a molecular weight of 348.33 g/mol, XLogP of -2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate is sourced from PubChem (CID 153434502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).