4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

C11H16FN3O5 — CID 130425928

IUPAC4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@H](CO)C(O)[C@]2(O)CF)c(=O)nc1N
InChIInChI=1S/C11H16FN3O5/c1-5-2-15(10(18)14-8(5)13)9-11(19,4-12)7(17)6(3-16)20-9/h2,6-7,9,16-17,19H,3-4H2,1H3,(H2,13,14,18)/t6-,7?,9-,11-/m1/s1
InChIKeyWWRUCLLVFPPRRC-GGTWGMKYSA-N
MW289.26 g/mol
LogP-1.91
Rot. Bonds3

About 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 130425928) has the molecular formula C11H16FN3O5 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID130425928
Molecular FormulaC11H16FN3O5
Molecular Weight289.26 g/mol
Exact Mass289.11
IUPAC Name4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2O[C@H](CO)C(O)[C@]2(O)CF)c(=O)nc1N
InChIInChI=1S/C11H16FN3O5/c1-5-2-15(10(18)14-8(5)13)9-11(19,4-12)7(17)6(3-16)20-9/h2,6-7,9,16-17,19H,3-4H2,1H3,(H2,13,14,18)/t6-,7?,9-,11-/m1/s1
InChIKeyWWRUCLLVFPPRRC-GGTWGMKYSA-N
XLogP-1.91
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-1.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
4-amino-1-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 24885222
4-amino-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 54203018
4-amino-5-ethyl-1-[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66777545
4-amino-1-[(5S,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;phosphoric acid
CID 71239319
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;trihydroxy(sulfanylidene)-λ5-phosphane
CID 121380323
4-amino-1-[(2R,3S,4R,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;hydrochloride
CID 70466663
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 130425928) is 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn([C@@H]2O[C@H](CO)C(O)[C@]2(O)CF)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is WWRUCLLVFPPRRC-GGTWGMKYSA-N. The full InChI is InChI=1S/C11H16FN3O5/c1-5-2-15(10(18)14-8(5)13)9-11(19,4-12)7(17)6(3-16)20-9/h2,6-7,9,16-17,19H,3-4H2,1H3,(H2,13,14,18)/t6-,7?,9-,11-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 289.26 g/mol, XLogP of -1.91, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 130425928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).