4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one

C11H18FN3O4S — CID 155070127

IUPAC4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one
SMILESCO[C@@](CO)(CSC)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C11H18FN3O4S/c1-19-11(5-16,6-20-2)8(17)9(12)15-4-3-7(13)14-10(15)18/h3-4,8-9,16-17H,5-6H2,1-2H3,(H2,13,14,18)/t8-,9-,11-/m0/s1
InChIKeySNKSWWZWGKAJDB-QXEWZRGKSA-N
MW307.35 g/mol
LogP-0.61
Rot. Bonds7

About 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one

4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one (PubChem CID 155070127) has the molecular formula C11H18FN3O4S and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one
PubChem CID155070127
Molecular FormulaC11H18FN3O4S
Molecular Weight307.35 g/mol
Exact Mass307.10
IUPAC Name4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one
SMILESCO[C@@](CO)(CSC)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O
InChIInChI=1S/C11H18FN3O4S/c1-19-11(5-16,6-20-2)8(17)9(12)15-4-3-7(13)14-10(15)18/h3-4,8-9,16-17H,5-6H2,1-2H3,(H2,13,14,18)/t8-,9-,11-/m0/s1
InChIKeySNKSWWZWGKAJDB-QXEWZRGKSA-N
XLogP-0.61
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one (CID 155070127) is 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one is CO[C@@](CO)(CSC)[C@@H](O)[C@@H](F)n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one?
The InChIKey is SNKSWWZWGKAJDB-QXEWZRGKSA-N. The full InChI is InChI=1S/C11H18FN3O4S/c1-19-11(5-16,6-20-2)8(17)9(12)15-4-3-7(13)14-10(15)18/h3-4,8-9,16-17H,5-6H2,1-2H3,(H2,13,14,18)/t8-,9-,11-/m0/s1.
What are the key properties of 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one?
4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one has a molecular weight of 307.35 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1R,2R,3R)-1-fluoro-2-hydroxy-3-(hydroxymethyl)-3-methoxy-4-methylsulfanylbutyl]pyrimidin-2-one is sourced from PubChem (CID 155070127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).