4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one

C13H18N4O5 — CID 166980066

IUPAC4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
SMILESCOC1C2OCC[C@]1(CN=O)OC2n1cc(C)c(N)nc1=O
InChIInChI=1S/C13H18N4O5/c1-7-5-17(12(18)16-10(7)14)11-8-9(20-2)13(22-11,6-15-19)3-4-21-8/h5,8-9,11H,3-4,6H2,1-2H3,(H2,14,16,18)/t8?,9?,11?,13-/m1/s1
InChIKeyMASGTXLEPBVZQS-ZJYAODSZSA-N
MW310.31 g/mol
LogP-0.03
Rot. Bonds4

About 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one

4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one (PubChem CID 166980066) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
PubChem CID166980066
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
SMILESCOC1C2OCC[C@]1(CN=O)OC2n1cc(C)c(N)nc1=O
InChIInChI=1S/C13H18N4O5/c1-7-5-17(12(18)16-10(7)14)11-8-9(20-2)13(22-11,6-15-19)3-4-21-8/h5,8-9,11H,3-4,6H2,1-2H3,(H2,14,16,18)/t8?,9?,11?,13-/m1/s1
InChIKeyMASGTXLEPBVZQS-ZJYAODSZSA-N
XLogP-0.03
TPSA118.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-1-[(1R,5S,7R,8S)-5-(2,2-dimethylpropyl)-8-[(2-methylpropan-2-yl)oxy]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 161465603
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235
4-amino-1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one;1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5S,7R)-5-ethyl-8-methoxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;[(1S,5S,7R)-5-ethyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 159400628
4-amino-1-[(5S,7R)-5-(2,2-dimethylpropyl)-8-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 162049806
[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate
CID 174024973
4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 155300674
4-amino-1-[5-(aminomethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 156513859
4-amino-1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one;1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 159443570
2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 136994944
4-amino-1-[5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]-5-methylpyrimidin-2-one
CID 155454878
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one (CID 166980066) is 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one is COC1C2OCC[C@]1(CN=O)OC2n1cc(C)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one?
The InChIKey is MASGTXLEPBVZQS-ZJYAODSZSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-7-5-17(12(18)16-10(7)14)11-8-9(20-2)13(22-11,6-15-19)3-4-21-8/h5,8-9,11H,3-4,6H2,1-2H3,(H2,14,16,18)/t8?,9?,11?,13-/m1/s1.
What are the key properties of 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one has a molecular weight of 310.31 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 166980066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).