5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione

C10H14F2N2O3S — CID 166116469

IUPAC5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione
SMILESCC1(F)C[C@@H](CO)O[C@H]1N1C=C(F)C(=S)NC1O
InChIInChI=1S/C10H14F2N2O3S/c1-10(12)2-5(4-15)17-8(10)14-3-6(11)7(18)13-9(14)16/h3,5,8-9,15-16H,2,4H2,1H3,(H,13,18)/t5-,8+,9?,10?/m0/s1
InChIKeyGZVHBAVVPLVRGK-GVHXTWKJSA-N
MW280.30 g/mol
LogP0.14
Rot. Bonds2

About 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione

5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione (PubChem CID 166116469) has the molecular formula C10H14F2N2O3S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione.

Molecular Properties

Compound Name5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione
PubChem CID166116469
Molecular FormulaC10H14F2N2O3S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione
SMILESCC1(F)C[C@@H](CO)O[C@H]1N1C=C(F)C(=S)NC1O
InChIInChI=1S/C10H14F2N2O3S/c1-10(12)2-5(4-15)17-8(10)14-3-6(11)7(18)13-9(14)16/h3,5,8-9,15-16H,2,4H2,1H3,(H,13,18)/t5-,8+,9?,10?/m0/s1
InChIKeyGZVHBAVVPLVRGK-GVHXTWKJSA-N
XLogP0.14
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
4-amino-5-fluoro-1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2-thione
CID 123547254
1-[(5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 143794843
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
3-[(2S,5S)-3,3-difluoro-5-(hydroxymethyl)oxolan-2-yl]-4,7-dihydro-1H-1,3-diazepin-2-one
CID 126662652
3-[4-fluoro-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
CID 123966199
1-[(2S,3S,5R)-3-(dimethylamino)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100955555
[(2S,6R)-6-amino-5-fluoro-5-methyloxan-2-yl]methanol
CID 145336693
CID 169187680
CID 169187680
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329
1-[(5R)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-6-yl]pyrimidine-2,4-dione
CID 137401311

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione?
The IUPAC name of 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione (CID 166116469) is 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione.
What is the SMILES notation for 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione?
The canonical SMILES for 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione is CC1(F)C[C@@H](CO)O[C@H]1N1C=C(F)C(=S)NC1O.
What is the InChIKey of 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione?
The InChIKey is GZVHBAVVPLVRGK-GVHXTWKJSA-N. The full InChI is InChI=1S/C10H14F2N2O3S/c1-10(12)2-5(4-15)17-8(10)14-3-6(11)7(18)13-9(14)16/h3,5,8-9,15-16H,2,4H2,1H3,(H,13,18)/t5-,8+,9?,10?/m0/s1.
What are the key properties of 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione?
5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione has a molecular weight of 280.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(2R,5S)-3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-hydroxy-1,2-dihydropyrimidine-6-thione is sourced from PubChem (CID 166116469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).