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

C17H28N4O4 — CID 135114315

IUPAC(4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCC(C)Oc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(N)n1
InChIInChI=1S/C17H28N4O4/c1-11(2)25-13-10-12(19-15(18)20-13)21-7-4-17(5-8-21)14(22)16(3,23)6-9-24-17/h10-11,14,22-23H,4-9H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyKMJCXFXWIPEKOL-GOEBONIOSA-N
MW352.44 g/mol
LogP0.72
Rot. Bonds3

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

(4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 135114315) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID135114315
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESCC(C)Oc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(N)n1
InChIInChI=1S/C17H28N4O4/c1-11(2)25-13-10-12(19-15(18)20-13)21-7-4-17(5-8-21)14(22)16(3,23)6-9-24-17/h10-11,14,22-23H,4-9H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyKMJCXFXWIPEKOL-GOEBONIOSA-N
XLogP0.72
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 135114315) is (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-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-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is CC(C)Oc1cc(N2CCC3(CC2)OCC[C@@](C)(O)[C@@H]3O)nc(N)n1.
What is the InChIKey of (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is KMJCXFXWIPEKOL-GOEBONIOSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-11(2)25-13-10-12(19-15(18)20-13)21-7-4-17(5-8-21)14(22)16(3,23)6-9-24-17/h10-11,14,22-23H,4-9H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1.
What are the key properties of (4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-9-(2-amino-6-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 352.44 g/mol, XLogP of 0.72, 3 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-propan-2-yloxypyrimidin-4-yl)-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 135114315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).