4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one

C18H29N3O5 — CID 168834113

IUPAC4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
SMILESCC(C)(C)OC[C@]12CO[C@@H](C1OC(C)(C)C)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C18H29N3O5/c1-16(2,3)24-10-18-9-23-12(13(18)25-17(4,5)6)14(26-18)21-8-7-11(19)20-15(21)22/h7-8,12-14H,9-10H2,1-6H3,(H2,19,20,22)/t12-,13?,14+,18+/m0/s1
InChIKeyIZUYUMBUOZQGPS-JRQICDFZSA-N
MW367.45 g/mol
LogP1.49
Rot. Bonds4

About 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one

4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one (PubChem CID 168834113) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
PubChem CID168834113
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Name4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
SMILESCC(C)(C)OC[C@]12CO[C@@H](C1OC(C)(C)C)[C@H](n1ccc(N)nc1=O)O2
InChIInChI=1S/C18H29N3O5/c1-16(2,3)24-10-18-9-23-12(13(18)25-17(4,5)6)14(26-18)21-8-7-11(19)20-15(21)22/h7-8,12-14H,9-10H2,1-6H3,(H2,19,20,22)/t12-,13?,14+,18+/m0/s1
InChIKeyIZUYUMBUOZQGPS-JRQICDFZSA-N
XLogP1.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one with MolForge

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Related Compounds

9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 158745097
(1S,3S,4R)-3-methyl-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptane
CID 174078821
2-amino-9-[(1S,3R,4S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136621847
2-amino-9-[(1S,3R,4R,7S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 158344429
4-amino-1-[4-fluoro-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 75309060
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
4-amino-1-[1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 141009241
4-amino-1-[(1S,3R)-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidin-2-one
CID 67875655
4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
CID 71042312
4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 169068298
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
1-[(1R,3R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 89154951

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one (CID 168834113) is 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one is CC(C)(C)OC[C@]12CO[C@@H](C1OC(C)(C)C)[C@H](n1ccc(N)nc1=O)O2.
What is the InChIKey of 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
The InChIKey is IZUYUMBUOZQGPS-JRQICDFZSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-16(2,3)24-10-18-9-23-12(13(18)25-17(4,5)6)14(26-18)21-8-7-11(19)20-15(21)22/h7-8,12-14H,9-10H2,1-6H3,(H2,19,20,22)/t12-,13?,14+,18+/m0/s1.
What are the key properties of 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one?
4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one has a molecular weight of 367.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 168834113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).