(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C13H19FN4O3 — CID 164700105

IUPAC(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESNc1nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ncc1F
InChIInChI=1S/C13H19FN4O3/c14-8-7-16-12(17-11(8)15)18-4-2-13(3-5-18)10(20)9(19)1-6-21-13/h7,9-10,19-20H,1-6H2,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyQLPANNSZAWEGJH-UWVGGRQHSA-N
MW298.32 g/mol
LogP-0.32
Rot. Bonds1

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

(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164700105) has the molecular formula C13H19FN4O3 and a molecular weight of 298.32 g/mol. Its IUPAC name is (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164700105
Molecular FormulaC13H19FN4O3
Molecular Weight298.32 g/mol
Exact Mass298.14
IUPAC Name(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESNc1nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ncc1F
InChIInChI=1S/C13H19FN4O3/c14-8-7-16-12(17-11(8)15)18-4-2-13(3-5-18)10(20)9(19)1-6-21-13/h7,9-10,19-20H,1-6H2,(H2,15,16,17)/t9-,10-/m0/s1
InChIKeyQLPANNSZAWEGJH-UWVGGRQHSA-N
XLogP-0.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol with MolForge

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Launch Full Analysis

Related Compounds

9-Pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72904527
(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
8-[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]-1-oxa-8-azaspiro[4.5]decan-3-OL
CID 72864148
9-[5-Fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72881088
9-[5-Fluoro-4-(methylamino)-2-pyrimidinyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72886412
9-(5-Fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72920902
(3S)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 97120609
(3R)-8-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 97120610
(5R)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128621
(5S)-9-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128622
(5R)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97130855
(5S)-9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97130856

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164700105) is (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is Nc1nc(N2CCC3(CC2)OCC[C@H](O)[C@@H]3O)ncc1F.
What is the InChIKey of (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is QLPANNSZAWEGJH-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H19FN4O3/c14-8-7-16-12(17-11(8)15)18-4-2-13(3-5-18)10(20)9(19)1-6-21-13/h7,9-10,19-20H,1-6H2,(H2,15,16,17)/t9-,10-/m0/s1.
What are the key properties of (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 298.32 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-9-(4-amino-5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164700105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).