[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate

C15H17N5O6 — CID 24796585

IUPAC[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OCc3cnnn3C[C@H]2O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O6/c1-7-4-19(15(23)17-13(7)22)14-12(25-8(2)21)11-10(26-14)5-20-9(6-24-11)3-16-18-20/h3-4,10-12,14H,5-6H2,1-2H3,(H,17,22,23)/t10-,11+,12-,14-/m1/s1
InChIKeyOJGYERJUDUNWRW-GFQSEFKGSA-N
MW363.33 g/mol
LogP-1.14
Rot. Bonds2

About [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate

[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate (PubChem CID 24796585) has the molecular formula C15H17N5O6 and a molecular weight of 363.33 g/mol. Its IUPAC name is [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate
PubChem CID24796585
Molecular FormulaC15H17N5O6
Molecular Weight363.33 g/mol
Exact Mass363.12
IUPAC Name[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OCc3cnnn3C[C@H]2O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C15H17N5O6/c1-7-4-19(15(23)17-13(7)22)14-12(25-8(2)21)11-10(26-14)5-20-9(6-24-11)3-16-18-20/h3-4,10-12,14H,5-6H2,1-2H3,(H,17,22,23)/t10-,11+,12-,14-/m1/s1
InChIKeyOJGYERJUDUNWRW-GFQSEFKGSA-N
XLogP-1.14
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[(3S,6S)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14079555
[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58498381
[(2R,3S,4R,5R)-4-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl acetate
CID 87409529
[(2S,3R,6R)-2-methyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-3-yl] acetate
CID 14058078
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 11123163
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate?
The IUPAC name of [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate (CID 24796585) is [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate.
What is the SMILES notation for [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate?
The canonical SMILES for [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate is CC(=O)O[C@@H]1[C@H]2OCc3cnnn3C[C@H]2O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate?
The InChIKey is OJGYERJUDUNWRW-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H17N5O6/c1-7-4-19(15(23)17-13(7)22)14-12(25-8(2)21)11-10(26-14)5-20-9(6-24-11)3-16-18-20/h3-4,10-12,14H,5-6H2,1-2H3,(H,17,22,23)/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate?
[(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate has a molecular weight of 363.33 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6R,7S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-dien-6-yl] acetate is sourced from PubChem (CID 24796585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).