4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

C11H14FN3O4 — CID 144766969

IUPAC4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESC[C@]1(CO)O[C@H]2C(n3ccc(N)nc3=O)[C@]2(F)[C@@H]1O
InChIInChI=1S/C11H14FN3O4/c1-10(4-16)8(17)11(12)6(7(11)19-10)15-3-2-5(13)14-9(15)18/h2-3,6-8,16-17H,4H2,1H3,(H2,13,14,18)/t6?,7-,8+,10+,11+/m0/s1
InChIKeyVTYTYMKURSEYAW-YQEUHFCPSA-N
MW271.25 g/mol
LogP-1.40
Rot. Bonds2

About 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one

4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (PubChem CID 144766969) has the molecular formula C11H14FN3O4 and a molecular weight of 271.25 g/mol. Its IUPAC name is 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
PubChem CID144766969
Molecular FormulaC11H14FN3O4
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
SMILESC[C@]1(CO)O[C@H]2C(n3ccc(N)nc3=O)[C@]2(F)[C@@H]1O
InChIInChI=1S/C11H14FN3O4/c1-10(4-16)8(17)11(12)6(7(11)19-10)15-3-2-5(13)14-9(15)18/h2-3,6-8,16-17H,4H2,1H3,(H2,13,14,18)/t6?,7-,8+,10+,11+/m0/s1
InChIKeyVTYTYMKURSEYAW-YQEUHFCPSA-N
XLogP-1.40
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-prop-2-enyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 123135788
4-amino-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 100972802
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
4-amino-1-[(3R,6S)-1-fluoro-4-hydroxy-3-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one
CID 170584735
4-amino-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 142192946
4-amino-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 101384097
4-amino-1-[(1S,3R,4R,5S)-2,2-difluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]pyrimidin-2-one
CID 155530574
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methylsulfanyloxolan-2-yl]pyrimidin-2-one
CID 71761488
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;1-methyltriazole
CID 144985418
4-amino-1-[(3R,4S,5S)-3-azido-5-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 90254326
[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138526598

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one (CID 144766969) is 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is C[C@]1(CO)O[C@H]2C(n3ccc(N)nc3=O)[C@]2(F)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
The InChIKey is VTYTYMKURSEYAW-YQEUHFCPSA-N. The full InChI is InChI=1S/C11H14FN3O4/c1-10(4-16)8(17)11(12)6(7(11)19-10)15-3-2-5(13)14-9(15)18/h2-3,6-8,16-17H,4H2,1H3,(H2,13,14,18)/t6?,7-,8+,10+,11+/m0/s1.
What are the key properties of 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one?
4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one has a molecular weight of 271.25 g/mol, XLogP of -1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,3R,4R,5S)-5-fluoro-4-hydroxy-3-(hydroxymethyl)-3-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]pyrimidin-2-one is sourced from PubChem (CID 144766969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).