4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C11H16FN3O4 — CID 121430265

IUPAC4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O
InChIInChI=1S/C11H16FN3O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,4-5H2,1H3,(H2,13,14,18)/t6-,8-,9+,11+/m0/s1
InChIKeyYPKWMRRODMTNQV-WGNDUZGJSA-N
MW273.26 g/mol
LogP-0.95
Rot. Bonds3

About 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 121430265) has the molecular formula C11H16FN3O4 and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID121430265
Molecular FormulaC11H16FN3O4
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESC[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O
InChIInChI=1S/C11H16FN3O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,4-5H2,1H3,(H2,13,14,18)/t6-,8-,9+,11+/m0/s1
InChIKeyYPKWMRRODMTNQV-WGNDUZGJSA-N
XLogP-0.95
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 121430265) is 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@@](CO)(CF)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is YPKWMRRODMTNQV-WGNDUZGJSA-N. The full InChI is InChI=1S/C11H16FN3O4/c1-6-8(17)11(4-12,5-16)19-9(6)15-3-2-7(13)14-10(15)18/h2-3,6,8-9,16-17H,4-5H2,1H3,(H2,13,14,18)/t6-,8-,9+,11+/m0/s1.
What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 273.26 g/mol, XLogP of -0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3S,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 121430265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).