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

C15H24N4O4 — CID 135100062

IUPAC(4R,5S)-9-(2-amino-6-methoxypyrimidin-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(N)n1
InChIInChI=1S/C15H24N4O4/c1-14(21)5-8-23-15(12(14)20)3-6-19(7-4-15)10-9-11(22-2)18-13(16)17-10/h9,12,20-21H,3-8H2,1-2H3,(H2,16,17,18)/t12-,14+/m0/s1
InChIKeyLKZOXIBEBBOHTA-GXTWGEPZSA-N
MW324.38 g/mol
LogP-0.06
Rot. Bonds2

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

(4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 135100062) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID135100062
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name(4R,5S)-9-(2-amino-6-methoxypyrimidin-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(N)n1
InChIInChI=1S/C15H24N4O4/c1-14(21)5-8-23-15(12(14)20)3-6-19(7-4-15)10-9-11(22-2)18-13(16)17-10/h9,12,20-21H,3-8H2,1-2H3,(H2,16,17,18)/t12-,14+/m0/s1
InChIKeyLKZOXIBEBBOHTA-GXTWGEPZSA-N
XLogP-0.06
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 135100062) is (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-9-(2-amino-6-methoxypyrimidin-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(N)n1.
What is the InChIKey of (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is LKZOXIBEBBOHTA-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-14(21)5-8-23-15(12(14)20)3-6-19(7-4-15)10-9-11(22-2)18-13(16)17-10/h9,12,20-21H,3-8H2,1-2H3,(H2,16,17,18)/t12-,14+/m0/s1.
What are the key properties of (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 324.38 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-9-(2-amino-6-methoxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 135100062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).