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

C15H21N3O6 — CID 129256853

IUPAC1-[(1S,6S,8R)-3-butoxy-6-(hydroxymethyl)-4,7-dioxa-2-azatricyclo[4.2.1.03,9]nonan-8-yl]pyrimidine-2,4-dione
SMILESCCCCOC12NC3C1[C@](CO)(CO2)O[C@H]3n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O6/c1-2-3-6-22-15-11-10(17-15)12(24-14(11,7-19)8-23-15)18-5-4-9(20)16-13(18)21/h4-5,10-12,17,19H,2-3,6-8H2,1H3,(H,16,20,21)/t10?,11?,12-,14+,15?/m1/s1
InChIKeyCSNIVMUGZVXNEJ-SVOKKEJASA-N
MW339.35 g/mol
LogP-1.11
Rot. Bonds6

About 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

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 (PubChem CID 129256853) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S,6S,8R)-3-butoxy-6-(hydroxymethyl)-4,7-dioxa-2-azatricyclo[4.2.1.03,9]nonan-8-yl]pyrimidine-2,4-dione
PubChem CID129256853
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name1-[(1S,6S,8R)-3-butoxy-6-(hydroxymethyl)-4,7-dioxa-2-azatricyclo[4.2.1.03,9]nonan-8-yl]pyrimidine-2,4-dione
SMILESCCCCOC12NC3C1[C@](CO)(CO2)O[C@H]3n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H21N3O6/c1-2-3-6-22-15-11-10(17-15)12(24-14(11,7-19)8-23-15)18-5-4-9(20)16-13(18)21/h4-5,10-12,17,19H,2-3,6-8H2,1H3,(H,16,20,21)/t10?,11?,12-,14+,15?/m1/s1
InChIKeyCSNIVMUGZVXNEJ-SVOKKEJASA-N
XLogP-1.11
TPSA114.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[(2R,3R,4R)-4-butoxy-2-(2,4-dioxopyrimidin-1-yl)-4-methyl-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 89474142
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-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(3S,5R)-3-butyl-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 143809470
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3R,4R,5R)-5-ethoxy-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118191352
1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 25050618
1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 67875653
1-[3-heptoxy-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20762853
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC12NC3C1[C@](CO)(CO2)O[C@H]3n1ccc(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is CSNIVMUGZVXNEJ-SVOKKEJASA-N. The full InChI is InChI=1S/C15H21N3O6/c1-2-3-6-22-15-11-10(17-15)12(24-14(11,7-19)8-23-15)18-5-4-9(20)16-13(18)21/h4-5,10-12,17,19H,2-3,6-8H2,1H3,(H,16,20,21)/t10?,11?,12-,14+,15?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 339.35 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129256853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).