1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium

C12H16N2O4SY — CID 58667787

IUPAC1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2[C@H]3C)c(=S)[nH]c1=O.[Y]
InChIInChI=1S/C12H16N2O4S.Y/c1-6-3-14(11(19)13-9(6)16)10-8-7(2)12(4-15,18-10)5-17-8;/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,19);/t7-,8?,10-,12+;/m1./s1
InChIKeyYVDZFGJPZBSWPU-KTIFTWFWSA-N
MW373.24 g/mol
LogP0.51
Rot. Bonds2

About 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium

1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium (PubChem CID 58667787) has the molecular formula C12H16N2O4SY and a molecular weight of 373.24 g/mol. Its IUPAC name is 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium.

Molecular Properties

Compound Name1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
PubChem CID58667787
Molecular FormulaC12H16N2O4SY
Molecular Weight373.24 g/mol
Exact Mass372.99
IUPAC Name1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2[C@H]3C)c(=S)[nH]c1=O.[Y]
InChIInChI=1S/C12H16N2O4S.Y/c1-6-3-14(11(19)13-9(6)16)10-8-7(2)12(4-15,18-10)5-17-8;/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,19);/t7-,8?,10-,12+;/m1./s1
InChIKeyYVDZFGJPZBSWPU-KTIFTWFWSA-N
XLogP0.51
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
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
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
[(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
4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 174066446
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
5-methyl-1-[(1R,3S,4R,7S)-7-[methyl(phosphoroso)boranyl]-1-[[methyl(phosphoroso)boranyl]methyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 167542295

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium?
The IUPAC name of 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium (CID 58667787) is 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium.
What is the SMILES notation for 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium?
The canonical SMILES for 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium is Cc1cn([C@@H]2O[C@@]3(CO)COC2[C@H]3C)c(=S)[nH]c1=O.[Y].
What is the InChIKey of 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium?
The InChIKey is YVDZFGJPZBSWPU-KTIFTWFWSA-N. The full InChI is InChI=1S/C12H16N2O4S.Y/c1-6-3-14(11(19)13-9(6)16)10-8-7(2)12(4-15,18-10)5-17-8;/h3,7-8,10,15H,4-5H2,1-2H3,(H,13,16,19);/t7-,8?,10-,12+;/m1./s1.
What are the key properties of 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium?
1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium has a molecular weight of 373.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium is sourced from PubChem (CID 58667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).