(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C16H24FN3O3 — CID 163315432

IUPAC(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCCc1ncnc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1F
InChIInChI=1S/C16H24FN3O3/c1-3-11-12(17)13(19-10-18-11)20-7-4-16(5-8-20)14(21)15(2,22)6-9-23-16/h10,14,21-22H,3-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJHWRTZPFCNCBM-LSDHHAIUSA-N
MW325.38 g/mol
LogP1.05
Rot. Bonds2

About (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 163315432) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID163315432
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCCc1ncnc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1F
InChIInChI=1S/C16H24FN3O3/c1-3-11-12(17)13(19-10-18-11)20-7-4-16(5-8-20)14(21)15(2,22)6-9-23-16/h10,14,21-22H,3-9H2,1-2H3/t14-,15+/m0/s1
InChIKeyAJHWRTZPFCNCBM-LSDHHAIUSA-N
XLogP1.05
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 163315432) is (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is CCc1ncnc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)c1F.
What is the InChIKey of (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is AJHWRTZPFCNCBM-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-3-11-12(17)13(19-10-18-11)20-7-4-16(5-8-20)14(21)15(2,22)6-9-23-16/h10,14,21-22H,3-9H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 325.38 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-(6-ethyl-5-fluoropyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 163315432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).