4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one

C10H11F2N3O4 — CID 149183928

IUPAC4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@]3(C[C@@H]3O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C10H11F2N3O4/c11-10(12)6(17)9(3-4(9)16)19-7(10)15-2-1-5(13)14-8(15)18/h1-2,4,6-7,16-17H,3H2,(H2,13,14,18)/t4-,6+,7+,9-/m0/s1
InChIKeyXBMUEOYTLQSPIY-WFEJWRNESA-N
MW275.21 g/mol
LogP-1.15
Rot. Bonds1

About 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one

4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one (PubChem CID 149183928) has the molecular formula C10H11F2N3O4 and a molecular weight of 275.21 g/mol. Its IUPAC name is 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
PubChem CID149183928
Molecular FormulaC10H11F2N3O4
Molecular Weight275.21 g/mol
Exact Mass275.07
IUPAC Name4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@]3(C[C@@H]3O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C10H11F2N3O4/c11-10(12)6(17)9(3-4(9)16)19-7(10)15-2-1-5(13)14-8(15)18/h1-2,4,6-7,16-17H,3H2,(H2,13,14,18)/t4-,6+,7+,9-/m0/s1
InChIKeyXBMUEOYTLQSPIY-WFEJWRNESA-N
XLogP-1.15
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,4R,5R)-5-ethynyl-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23519644
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 175677862
4-amino-1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134312316
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-(3,3-difluoro-4-hydroxy-5-methoxyoxolan-2-yl)pyrimidin-2-one
CID 21029450
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one (CID 149183928) is 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@]3(C[C@@H]3O)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one?
The InChIKey is XBMUEOYTLQSPIY-WFEJWRNESA-N. The full InChI is InChI=1S/C10H11F2N3O4/c11-10(12)6(17)9(3-4(9)16)19-7(10)15-2-1-5(13)14-8(15)18/h1-2,4,6-7,16-17H,3H2,(H2,13,14,18)/t4-,6+,7+,9-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one?
4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one has a molecular weight of 275.21 g/mol, XLogP of -1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3S,5R,7R)-6,6-difluoro-2,7-dihydroxy-4-oxaspiro[2.4]heptan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 149183928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).