1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C11H13N3O6 — CID 123272292

IUPAC1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)C(=O)NC2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O6/c1-4-2-14(10(19)13-7(4)17)8-5-6(16)11(3-15,20-8)9(18)12-5/h2,5-6,8,15-16H,3H2,1H3,(H,12,18)(H,13,17,19)/t5?,6-,8-,11-/m1/s1
InChIKeyIXSCNCXWZRDXSD-XUWRHVORSA-N
MW283.24 g/mol
LogP-3.04
Rot. Bonds2

About 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 123272292) has the molecular formula C11H13N3O6 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID123272292
Molecular FormulaC11H13N3O6
Molecular Weight283.24 g/mol
Exact Mass283.08
IUPAC Name1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)C(=O)NC2[C@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N3O6/c1-4-2-14(10(19)13-7(4)17)8-5-6(16)11(3-15,20-8)9(18)12-5/h2,5-6,8,15-16H,3H2,1H3,(H,12,18)(H,13,17,19)/t5?,6-,8-,11-/m1/s1
InChIKeyIXSCNCXWZRDXSD-XUWRHVORSA-N
XLogP-3.04
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 5-3.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
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
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
(2R,3S,4R,5R)-4-amino-3-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 71530009
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[(2R,3S,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170213773
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
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-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 169190454

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 123272292) is 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CO)C(=O)NC2[C@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is IXSCNCXWZRDXSD-XUWRHVORSA-N. The full InChI is InChI=1S/C11H13N3O6/c1-4-2-14(10(19)13-7(4)17)8-5-6(16)11(3-15,20-8)9(18)12-5/h2,5-6,8,15-16H,3H2,1H3,(H,12,18)(H,13,17,19)/t5?,6-,8-,11-/m1/s1.
What are the key properties of 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 283.24 g/mol, XLogP of -3.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 123272292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).