[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

C13H18N2O9S — CID 11303462

IUPAC[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCC(=O)C1(OS(C)(=O)=O)[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C13H18N2O9S/c1-6-4-15(12(20)14-10(6)19)11-9(18)13(7(2)17,8(5-16)23-11)24-25(3,21)22/h4,8-9,11,16,18H,5H2,1-3H3,(H,14,19,20)/t8-,9+,11-,13?/m1/s1
InChIKeyNZDDMUQQFBQXBG-AWYGPBGGSA-N
MW378.36 g/mol
LogP-2.60
Rot. Bonds5

About [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (PubChem CID 11303462) has the molecular formula C13H18N2O9S and a molecular weight of 378.36 g/mol. Its IUPAC name is [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
PubChem CID11303462
Molecular FormulaC13H18N2O9S
Molecular Weight378.36 g/mol
Exact Mass378.07
IUPAC Name[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCC(=O)C1(OS(C)(=O)=O)[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O
InChIInChI=1S/C13H18N2O9S/c1-6-4-15(12(20)14-10(6)19)11-9(18)13(7(2)17,8(5-16)23-11)24-25(3,21)22/h4,8-9,11,16,18H,5H2,1-3H3,(H,14,19,20)/t8-,9+,11-,13?/m1/s1
InChIKeyNZDDMUQQFBQXBG-AWYGPBGGSA-N
XLogP-2.60
TPSA164.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,3R,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10781233
1-[(2R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 147254506
1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134348918
1-[(8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2λ6-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4-dione
CID 137325087
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(1R,2R,4S,5S)-1-hydroxy-2-(hydroxymethyl)-3,6-dioxabicyclo[3.2.0]heptan-4-yl]-5-methylpyrimidine-2,4-dione
CID 11242666
5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (CID 11303462) is [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is CC(=O)C1(OS(C)(=O)=O)[C@@H](CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H]1O.
What is the InChIKey of [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The InChIKey is NZDDMUQQFBQXBG-AWYGPBGGSA-N. The full InChI is InChI=1S/C13H18N2O9S/c1-6-4-15(12(20)14-10(6)19)11-9(18)13(7(2)17,8(5-16)23-11)24-25(3,21)22/h4,8-9,11,16,18H,5H2,1-3H3,(H,14,19,20)/t8-,9+,11-,13?/m1/s1.
What are the key properties of [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
[(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate has a molecular weight of 378.36 g/mol, XLogP of -2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-3-acetyl-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 11303462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).