4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one

C10H14FN3O3S — CID 175677677

IUPAC4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2F)c(=O)nc1N
InChIInChI=1S/C10H14FN3O3S/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6-,7-,9-/m1/s1
InChIKeyVKKMOVLYWHOHDH-JXOAFFINSA-N
MW275.31 g/mol
LogP-0.56
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 175677677) has the molecular formula C10H14FN3O3S and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID175677677
Molecular FormulaC10H14FN3O3S
Molecular Weight275.31 g/mol
Exact Mass275.07
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2F)c(=O)nc1N
InChIInChI=1S/C10H14FN3O3S/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6-,7-,9-/m1/s1
InChIKeyVKKMOVLYWHOHDH-JXOAFFINSA-N
XLogP-0.56
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11608809
4-amino-5-chloro-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 10541777
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]-5-chloropyrimidin-2-one
CID 11623267
4-amino-1-[(2R,4R)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-methylpyrimidin-2-one
CID 163710891
[[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxythiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118691053
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,6S,7R)-5,6-dihydroxy-7-(hydroxymethyl)oxepan-2-yl]-5-methylpyrimidin-2-one
CID 24951111
4-amino-1-[(2R,3R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 130425928

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one (CID 175677677) is 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2F)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one?
The InChIKey is VKKMOVLYWHOHDH-JXOAFFINSA-N. The full InChI is InChI=1S/C10H14FN3O3S/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17)/t5-,6-,7-,9-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 275.31 g/mol, XLogP of -0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 175677677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).