(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C16H25N3O5 — CID 137340075

IUPAC(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCOc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(OC)n1
InChIInChI=1S/C16H25N3O5/c1-15(21)6-9-24-16(13(15)20)4-7-19(8-5-16)11-10-12(22-2)18-14(17-11)23-3/h10,13,20-21H,4-9H2,1-3H3/t13-,15+/m0/s1
InChIKeyPUQWUAHIXBYKEL-DZGCQCFKSA-N
MW339.39 g/mol
LogP0.37
Rot. Bonds3

About (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 137340075) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID137340075
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCOc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(OC)n1
InChIInChI=1S/C16H25N3O5/c1-15(21)6-9-24-16(13(15)20)4-7-19(8-5-16)11-10-12(22-2)18-14(17-11)23-3/h10,13,20-21H,4-9H2,1-3H3/t13-,15+/m0/s1
InChIKeyPUQWUAHIXBYKEL-DZGCQCFKSA-N
XLogP0.37
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 137340075) is (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is COc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(OC)n1.
What is the InChIKey of (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is PUQWUAHIXBYKEL-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-15(21)6-9-24-16(13(15)20)4-7-19(8-5-16)11-10-12(22-2)18-14(17-11)23-3/h10,13,20-21H,4-9H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 339.39 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-(2,6-dimethoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 137340075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).