1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

C11H15N3O6 — CID 45104833

IUPAC1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCN1OC[C@]2(CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2O
InChIInChI=1S/C11H15N3O6/c1-13-7-8(17)11(4-15,5-19-13)20-9(7)14-3-2-6(16)12-10(14)18/h2-3,7-9,15,17H,4-5H2,1H3,(H,12,16,18)/t7-,8+,9-,11+/m1/s1
InChIKeyDQFPUWYQSYUPRO-LOKLDPHHSA-N
MW285.26 g/mol
LogP-2.60
Rot. Bonds2

About 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione

1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (PubChem CID 45104833) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
PubChem CID45104833
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
SMILESCN1OC[C@]2(CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2O
InChIInChI=1S/C11H15N3O6/c1-13-7-8(17)11(4-15,5-19-13)20-9(7)14-3-2-6(16)12-10(14)18/h2-3,7-9,15,17H,4-5H2,1H3,(H,12,16,18)/t7-,8+,9-,11+/m1/s1
InChIKeyDQFPUWYQSYUPRO-LOKLDPHHSA-N
XLogP-2.60
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
1-[(1R,5S,7R,8S)-2-methyl-8-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione
CID 45104832
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 67875653
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962
1-[(2R,5R)-5-(chloromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175627372
1-[(5R)-5-cyclopropyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154937522
1-[(1S,6S,8R)-3-butoxy-6-(hydroxymethyl)-4,7-dioxa-2-azatricyclo[4.2.1.03,9]nonan-8-yl]pyrimidine-2,4-dione
CID 129256853
1-[(2R,4R)-4-hydroxy-4-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10105161

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione (CID 45104833) is 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is CN1OC[C@]2(CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]1[C@@H]2O.
What is the InChIKey of 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
The InChIKey is DQFPUWYQSYUPRO-LOKLDPHHSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-13-7-8(17)11(4-15,5-19-13)20-9(7)14-3-2-6(16)12-10(14)18/h2-3,7-9,15,17H,4-5H2,1H3,(H,12,16,18)/t7-,8+,9-,11+/m1/s1.
What are the key properties of 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione?
1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione has a molecular weight of 285.26 g/mol, XLogP of -2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,7R,8S)-8-hydroxy-5-(hydroxymethyl)-2-methyl-3,6-dioxa-2-azabicyclo[3.2.1]octan-7-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 45104833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).