3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione

C13H12F2N2O4S — CID 118004981

IUPAC3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione
SMILESOC[C@H]1O[C@@H](c2cc3cc(F)c(F)nc3[nH]c2=S)[C@@H](O)C1O
InChIInChI=1S/C13H12F2N2O4S/c14-6-2-4-1-5(13(22)17-12(4)16-11(6)15)10-9(20)8(19)7(3-18)21-10/h1-2,7-10,18-20H,3H2,(H,16,17,22)/t7-,8?,9+,10+/m1/s1
InChIKeyISRAHYAWXLEFBP-ITRGKUQCSA-N
MW330.31 g/mol
LogP0.72
Rot. Bonds2

About 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione

3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione (PubChem CID 118004981) has the molecular formula C13H12F2N2O4S and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione.

Molecular Properties

Compound Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione
PubChem CID118004981
Molecular FormulaC13H12F2N2O4S
Molecular Weight330.31 g/mol
Exact Mass330.05
IUPAC Name3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione
SMILESOC[C@H]1O[C@@H](c2cc3cc(F)c(F)nc3[nH]c2=S)[C@@H](O)C1O
InChIInChI=1S/C13H12F2N2O4S/c14-6-2-4-1-5(13(22)17-12(4)16-11(6)15)10-9(20)8(19)7(3-18)21-10/h1-2,7-10,18-20H,3H2,(H,16,17,22)/t7-,8?,9+,10+/m1/s1
InChIKeyISRAHYAWXLEFBP-ITRGKUQCSA-N
XLogP0.72
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione
CID 144823563
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
CID 118005077
7-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
CID 122543411
7-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-5H-pyrido[2,3-b]pyrazine-6-thione
CID 118004818
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
CID 162543525
[1-[5-(6-fluoro-7-methyl-2-sulfanylidene-1H-1,8-naphthyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123300709
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588
7-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-fluoro-2-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 144823876
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethyl-1H-1,8-naphthyridin-2-one
CID 118004864
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 123820679
6-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropyrido[2,3-d]pyrimidine-2,7-dione
CID 122543350
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione?
The IUPAC name of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione (CID 118004981) is 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione.
What is the SMILES notation for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione?
The canonical SMILES for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione is OC[C@H]1O[C@@H](c2cc3cc(F)c(F)nc3[nH]c2=S)[C@@H](O)C1O.
What is the InChIKey of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione?
The InChIKey is ISRAHYAWXLEFBP-ITRGKUQCSA-N. The full InChI is InChI=1S/C13H12F2N2O4S/c14-6-2-4-1-5(13(22)17-12(4)16-11(6)15)10-9(20)8(19)7(3-18)21-10/h1-2,7-10,18-20H,3H2,(H,16,17,22)/t7-,8?,9+,10+/m1/s1.
What are the key properties of 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione?
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione has a molecular weight of 330.31 g/mol, XLogP of 0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione is sourced from PubChem (CID 118004981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).