4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one

C10H14FN3O3 — CID 67751821

IUPAC4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2[C@@H](F)[C@H](CO)[C@H]2CO)c(=O)n1
InChIInChI=1S/C10H14FN3O3/c11-8-5(3-15)6(4-16)9(8)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,3-4H2,(H2,12,13,17)/t5-,6-,8+,9+/m1/s1
InChIKeyVIAQJAQCFSZFKE-YGBUUZGLSA-N
MW243.24 g/mol
LogP-1.06
Rot. Bonds3

About 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one

4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one (PubChem CID 67751821) has the molecular formula C10H14FN3O3 and a molecular weight of 243.24 g/mol. Its IUPAC name is 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one
PubChem CID67751821
Molecular FormulaC10H14FN3O3
Molecular Weight243.24 g/mol
Exact Mass243.10
IUPAC Name4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2[C@@H](F)[C@H](CO)[C@H]2CO)c(=O)n1
InChIInChI=1S/C10H14FN3O3/c11-8-5(3-15)6(4-16)9(8)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,3-4H2,(H2,12,13,17)/t5-,6-,8+,9+/m1/s1
InChIKeyVIAQJAQCFSZFKE-YGBUUZGLSA-N
XLogP-1.06
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one (CID 67751821) is 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one is Nc1ccn([C@@H]2[C@@H](F)[C@H](CO)[C@H]2CO)c(=O)n1.
What is the InChIKey of 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one?
The InChIKey is VIAQJAQCFSZFKE-YGBUUZGLSA-N. The full InChI is InChI=1S/C10H14FN3O3/c11-8-5(3-15)6(4-16)9(8)14-2-1-7(12)13-10(14)17/h1-2,5-6,8-9,15-16H,3-4H2,(H2,12,13,17)/t5-,6-,8+,9+/m1/s1.
What are the key properties of 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one?
4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one has a molecular weight of 243.24 g/mol, XLogP of -1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S,2S,3S,4R)-2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidin-2-one is sourced from PubChem (CID 67751821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).