1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one

C9H10FN3O6S — CID 101272655

IUPAC1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)cc1F
InChIInChI=1S/C9H10FN3O6S/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(18-8)2-17-20(16)19-6/h1,4-6,8,14H,2H2,(H2,11,12,15)/t4-,5-,6+,8-,20?/m1/s1
InChIKeyPHIUWHMURUHAKG-GKMCQKDISA-N
MW307.26 g/mol
LogP-1.78
Rot. Bonds1

About 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one

1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 101272655) has the molecular formula C9H10FN3O6S and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID101272655
Molecular FormulaC9H10FN3O6S
Molecular Weight307.26 g/mol
Exact Mass307.03
IUPAC Name1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)cc1F
InChIInChI=1S/C9H10FN3O6S/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(18-8)2-17-20(16)19-6/h1,4-6,8,14H,2H2,(H2,11,12,15)/t4-,5-,6+,8-,20?/m1/s1
InChIKeyPHIUWHMURUHAKG-GKMCQKDISA-N
XLogP-1.78
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-aminopyrimidin-2-one
CID 11514783
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidin-2-one
CID 157197209
4-amino-5-fluoro-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 23317943
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 57309584
4-amino-5-fluoro-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 67450466
1-[(3aR,6aS)-3-hydroxy-3a-methyl-4-oxo-2,3,6,6a-tetrahydrofuro[2,3-c]furan-2-yl]-4-amino-5-fluoropyrimidin-2-one
CID 58226952
4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 118296178
4-amino-1-[(2R,3R,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one;hydrochloride
CID 70465932
(2R,3R,4S,5R)-2-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
CID 54260456
[(2R,3S,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 3010410
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one (CID 101272655) is 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@@H]3COS(=O)O[C@@H]3[C@H]2O)cc1F.
What is the InChIKey of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is PHIUWHMURUHAKG-GKMCQKDISA-N. The full InChI is InChI=1S/C9H10FN3O6S/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(18-8)2-17-20(16)19-6/h1,4-6,8,14H,2H2,(H2,11,12,15)/t4-,5-,6+,8-,20?/m1/s1.
What are the key properties of 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 307.26 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7R,7aR)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiin-6-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 101272655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).