3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile

C9H12N4O3 — CID 70375406

IUPAC3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile
SMILESN#CCC(CO)OCn1ccc(N)nc1=O
InChIInChI=1S/C9H12N4O3/c10-3-1-7(5-14)16-6-13-4-2-8(11)12-9(13)15/h2,4,7,14H,1,5-6H2,(H2,11,12,15)
InChIKeyWHGCSMCAVXVLTF-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.93
Rot. Bonds5

About 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile

3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile (PubChem CID 70375406) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile.

Molecular Properties

Compound Name3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile
PubChem CID70375406
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile
SMILESN#CCC(CO)OCn1ccc(N)nc1=O
InChIInChI=1S/C9H12N4O3/c10-3-1-7(5-14)16-6-13-4-2-8(11)12-9(13)15/h2,4,7,14H,1,5-6H2,(H2,11,12,15)
InChIKeyWHGCSMCAVXVLTF-UHFFFAOYSA-N
XLogP-0.93
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
CID 5481517
4-amino-1-[(2R,3R)-3-hydroxy-2-(hydroxymethyl)butyl]pyrimidin-2-one
CID 90410803
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 174796348
4-amino-1-[(2S)-2,4-dihydroxybutyl]pyrimidin-2-one
CID 102443241
4-amino-1-[3-fluoro-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 67643437
4-amino-1-(3-fluoro-2-hydroxypropyl)pyrimidin-2-one
CID 10419944
4-amino-1-(5-amino-3,4,6-trihydroxy-2-methylhexyl)pyrimidin-2-one
CID 123396740

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile?
The IUPAC name of 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile (CID 70375406) is 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile.
What is the SMILES notation for 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile?
The canonical SMILES for 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile is N#CCC(CO)OCn1ccc(N)nc1=O.
What is the InChIKey of 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile?
The InChIKey is WHGCSMCAVXVLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c10-3-1-7(5-14)16-6-13-4-2-8(11)12-9(13)15/h2,4,7,14H,1,5-6H2,(H2,11,12,15).
What are the key properties of 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile?
3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile has a molecular weight of 224.22 g/mol, XLogP of -0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-4-hydroxybutanenitrile is sourced from PubChem (CID 70375406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).