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

C19H21N3O8 — CID 102324539

IUPAC1-[(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
SMILESCc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)COc4ccccc4)O[C@@H]2[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O8/c1-11-7-21(18(27)20-16(11)26)17-14-15(25)19(10-23,29-17)9-22(30-14)13(24)8-28-12-5-3-2-4-6-12/h2-7,14-15,17,23,25H,8-10H2,1H3,(H,20,26,27)/t14-,15+,17-,19-/m1/s1
InChIKeyLODWNBFELIMHSV-LORHWOILSA-N
MW419.39 g/mol
LogP-1.31
Rot. Bonds5

About 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

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 (PubChem CID 102324539) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID102324539
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC Name1-[(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
SMILESCc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)COc4ccccc4)O[C@@H]2[C@@H]3O)c(=O)[nH]c1=O
InChIInChI=1S/C19H21N3O8/c1-11-7-21(18(27)20-16(11)26)17-14-15(25)19(10-23,29-17)9-22(30-14)13(24)8-28-12-5-3-2-4-6-12/h2-7,14-15,17,23,25H,8-10H2,1H3,(H,20,26,27)/t14-,15+,17-,19-/m1/s1
InChIKeyLODWNBFELIMHSV-LORHWOILSA-N
XLogP-1.31
TPSA143.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
benzyl (1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxa-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 101015127
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
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
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
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
[(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
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
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2O[C@@]3(CO)CN(C(=O)COc4ccccc4)O[C@@H]2[C@@H]3O)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is LODWNBFELIMHSV-LORHWOILSA-N. The full InChI is InChI=1S/C19H21N3O8/c1-11-7-21(18(27)20-16(11)26)17-14-15(25)19(10-23,29-17)9-22(30-14)13(24)8-28-12-5-3-2-4-6-12/h2-7,14-15,17,23,25H,8-10H2,1H3,(H,20,26,27)/t14-,15+,17-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 419.39 g/mol, XLogP of -1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102324539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).