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

C15H17FN2O4S — CID 144823563

IUPAC3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione
SMILESCc1c(F)nc2[nH]c(=S)c([C@@H]3O[C@H](CO)C(O)C3O)cc2c1C
InChIInChI=1S/C15H17FN2O4S/c1-5-6(2)13(16)17-14-7(5)3-8(15(23)18-14)12-11(21)10(20)9(4-19)22-12/h3,9-12,19-21H,4H2,1-2H3,(H,17,18,23)/t9-,10?,11?,12+/m1/s1
InChIKeyTYENOFBACQJIAY-YYJSSNLHSA-N
MW340.38 g/mol
LogP1.20
Rot. Bonds2

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

3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione (PubChem CID 144823563) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione.

Molecular Properties

Compound Name3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione
PubChem CID144823563
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione
SMILESCc1c(F)nc2[nH]c(=S)c([C@@H]3O[C@H](CO)C(O)C3O)cc2c1C
InChIInChI=1S/C15H17FN2O4S/c1-5-6(2)13(16)17-14-7(5)3-8(15(23)18-14)12-11(21)10(20)9(4-19)22-12/h3,9-12,19-21H,4H2,1-2H3,(H,17,18,23)/t9-,10?,11?,12+/m1/s1
InChIKeyTYENOFBACQJIAY-YYJSSNLHSA-N
XLogP1.20
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.20
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,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-difluoro-1H-1,8-naphthyridine-2-thione
CID 118004981
3-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-1,8-naphthyridine-2-thione
CID 118005077
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,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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(trifluoromethyl)-5H-pyrido[2,3-b]pyrazine-6-thione
CID 162543525
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-1H-1,8-naphthyridin-2-one
CID 144823865
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-3-methyl-5H-pyrido[2,3-b]pyrazin-6-one
CID 123820679
3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-6-methyl-1H-1,8-naphthyridin-2-one
CID 144823770
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766
[[(2R,3R,5S)-3,4-dihydroxy-5-[5-methyl-2-sulfanylidene-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543404

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione?
The IUPAC name of 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione (CID 144823563) is 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione.
What is the SMILES notation for 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione?
The canonical SMILES for 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione is Cc1c(F)nc2[nH]c(=S)c([C@@H]3O[C@H](CO)C(O)C3O)cc2c1C.
What is the InChIKey of 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione?
The InChIKey is TYENOFBACQJIAY-YYJSSNLHSA-N. The full InChI is InChI=1S/C15H17FN2O4S/c1-5-6(2)13(16)17-14-7(5)3-8(15(23)18-14)12-11(21)10(20)9(4-19)22-12/h3,9-12,19-21H,4H2,1-2H3,(H,17,18,23)/t9-,10?,11?,12+/m1/s1.
What are the key properties of 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione?
3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione has a molecular weight of 340.38 g/mol, XLogP of 1.20, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-fluoro-5,6-dimethyl-1H-1,8-naphthyridine-2-thione is sourced from PubChem (CID 144823563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).