4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one

C14H20FN3O4 — CID 25269718

IUPAC4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)cc1F
InChIInChI=1S/C14H20FN3O4/c15-10-7-18(13(20)17-12(10)16)11-4-2-6-14(22-11)5-1-3-9(8-19)21-14/h7,9,11,19H,1-6,8H2,(H2,16,17,20)/t9-,11-,14-/m0/s1
InChIKeyZGXATTQXEITFNP-CHIMOYNISA-N
MW313.33 g/mol
LogP0.92
Rot. Bonds2

About 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one

4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one (PubChem CID 25269718) has the molecular formula C14H20FN3O4 and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
PubChem CID25269718
Molecular FormulaC14H20FN3O4
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)cc1F
InChIInChI=1S/C14H20FN3O4/c15-10-7-18(13(20)17-12(10)16)11-4-2-6-14(22-11)5-1-3-9(8-19)21-14/h7,9,11,19H,1-6,8H2,(H2,16,17,20)/t9-,11-,14-/m0/s1
InChIKeyZGXATTQXEITFNP-CHIMOYNISA-N
XLogP0.92
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one (CID 25269718) is 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one is Nc1nc(=O)n([C@@H]2CCC[C@]3(CCC[C@@H](CO)O3)O2)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one?
The InChIKey is ZGXATTQXEITFNP-CHIMOYNISA-N. The full InChI is InChI=1S/C14H20FN3O4/c15-10-7-18(13(20)17-12(10)16)11-4-2-6-14(22-11)5-1-3-9(8-19)21-14/h7,9,11,19H,1-6,8H2,(H2,16,17,20)/t9-,11-,14-/m0/s1.
What are the key properties of 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one?
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one has a molecular weight of 313.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 25269718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).