4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one

C15H22ClFN4O4 — CID 138526618

IUPAC4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESCC(C)C(N)COC1C2(CCl)OC(n3ccc(N)nc3=O)C(F)C12O
InChIInChI=1S/C15H22ClFN4O4/c1-7(2)8(18)5-24-12-14(6-16)15(12,23)10(17)11(25-14)21-4-3-9(19)20-13(21)22/h3-4,7-8,10-12,23H,5-6,18H2,1-2H3,(H2,19,20,22)
InChIKeyXFNLBLHJCSGQAK-UHFFFAOYSA-N
MW376.82 g/mol
LogP-0.22
Rot. Bonds6

About 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one

4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one (PubChem CID 138526618) has the molecular formula C15H22ClFN4O4 and a molecular weight of 376.82 g/mol. Its IUPAC name is 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
PubChem CID138526618
Molecular FormulaC15H22ClFN4O4
Molecular Weight376.82 g/mol
Exact Mass376.13
IUPAC Name4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
SMILESCC(C)C(N)COC1C2(CCl)OC(n3ccc(N)nc3=O)C(F)C12O
InChIInChI=1S/C15H22ClFN4O4/c1-7(2)8(18)5-24-12-14(6-16)15(12,23)10(17)11(25-14)21-4-3-9(19)20-13(21)22/h3-4,7-8,10-12,23H,5-6,18H2,1-2H3,(H2,19,20,22)
InChIKeyXFNLBLHJCSGQAK-UHFFFAOYSA-N
XLogP-0.22
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 126723858
4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(3-methylbutyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 155070093
4-amino-1-[(1R,3R,4R,5R)-4-fluoro-5,6-dihydroxy-1-(2,2,2-trifluoroethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 129151933
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
4-amino-1-[4-fluoro-5,6-dihydroxy-1-(3-methylbut-1-enyl)-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one
CID 123615407
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
4-amino-1-(4-fluoro-5,6-dihydroxy-1-prop-1-en-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-one
CID 123181253
4-amino-1-[5-(chloromethyl)-5-(2-dimethoxyphosphorylethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123684767
[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 178041249
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
[2-[5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-sulfanylpropyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123516656
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one (CID 138526618) is 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is CC(C)C(N)COC1C2(CCl)OC(n3ccc(N)nc3=O)C(F)C12O.
What is the InChIKey of 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
The InChIKey is XFNLBLHJCSGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN4O4/c1-7(2)8(18)5-24-12-14(6-16)15(12,23)10(17)11(25-14)21-4-3-9(19)20-13(21)22/h3-4,7-8,10-12,23H,5-6,18H2,1-2H3,(H2,19,20,22).
What are the key properties of 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one?
4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one has a molecular weight of 376.82 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[6-(2-amino-3-methylbutoxy)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 138526618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).