1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione

C12H16N2O6 — CID 174149039

IUPAC1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)CCO[C@H]2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O6/c1-6-4-14(11(18)13-9(6)17)10-7-8(16)12(5-15,20-10)2-3-19-7/h4,7-8,10,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,10+,12+/m0/s1
InChIKeyPDWOASJWYRCPRX-AHKPZJBNSA-N
MW284.27 g/mol
LogP-1.75
Rot. Bonds2

About 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174149039) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
PubChem CID174149039
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)CCO[C@H]2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C12H16N2O6/c1-6-4-14(11(18)13-9(6)17)10-7-8(16)12(5-15,20-10)2-3-19-7/h4,7-8,10,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,10+,12+/m0/s1
InChIKeyPDWOASJWYRCPRX-AHKPZJBNSA-N
XLogP-1.75
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
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
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
[(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
[(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-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-3-(2-phenoxyacetyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 102324539
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261259

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 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) is 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CO)CCO[C@H]2[C@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is PDWOASJWYRCPRX-AHKPZJBNSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-6-4-14(11(18)13-9(6)17)10-7-8(16)12(5-15,20-10)2-3-19-7/h4,7-8,10,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,10+,12+/m0/s1.
What are the key properties of 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 284.27 g/mol, XLogP of -1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174149039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).